壬酸

  • 基本信息
  • 制备方法及用途
  • 物化性质
  • 安全信息
  • 毒理性
  • MSDS
  • 海关数据
  • 结构与计算化学
  • 上游产品
  • 下游产品
  • 表征图谱

壬酸 基本信息

中文名称:
壬酸 
中文别名:
正壬酸;
天竺葵酸;
风吕草酸 
英文名称:
Nonanoic acid
英文别名:
pelargonic acid;
NONANOICACID(PELARGONICACID);
NONANOIC-D4 ACID;
Pelargonic Acid;
NO0NOIC ACID;
n-Nonanoic acid;
NONANOIC ACID FOR SYNTHESIS;
NONANOIC ACID (PELARGONIC);
Nonanoic acid;
NONANOIC ACID/PELARGONIC ACID;
nona-N-methyl-4,4',4''-methanetriyl-tri-anilinium,tris iodide;
Nonoic acid;
nonyloic acid;
nonanoic acid;
Nonanoic acid (Pelargonic acid);
Nonanoic Acid;
Acid C9,Pelargonic acid;
Nona-N-methyl-4,4',4''-methantriyl-tri-anilinium,Tris-jodid;
noncarboxylic acid;
N-NONANOIC ACID;
nonanic acid;
N-NONYLIC ACID 
CAS No.:
112-05-0
分 子 式:

C9H18O2

分 子 量:
158.24
精确分子量:
158.13100
PSA:
37.30000
MDL:
MFCD00004433
EINECS:
203-931-2
BRN:
1752351
InChI:
InChI=1/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)
危险品标志:

CorrosiveC

风险术语:

R34

安全术语:

S26;S28;S36/37/39

分子结构式:
SDS:
查看

壬酸 制备方法及用途

制备方法

1.该物质天然品(游离或酯化状态)存在于玫瑰、香叶、鸢尾、酒花、薰衣草等精油中。工业上由1-辛烯或油酸氧化而得。1.油酸经硝酸或臭氧氧化。 2.以1-辛烯和合成气为原料,经羰基化制得壬醛,然后经空气氧化得到壬酸。实验室制备时可将重蒸过的丙二酸二乙酯加入丁醇钠,加热至80-90℃,加入溴庚烷,使反应物缓缓回流至石蕊呈中性。然后加入氢氧化钾溶液,加热回流4-5h,皂化完成后进行水蒸汽蒸馏,蒸至不再有丁醇馏出。将浓盐酸加入残液中,回流1h后冷却分出油层加热,至180℃当停止放出二氧化碳时,反应物中的油状物即粗品壬酸。减压蒸馏,收集140-142℃(1.6kPa)馏分,得成品壬酸,收率约70%。 3. 烟草:OR,26, 44, 49;BU,56;FC,9, 40, 41;FC,BU,OR,18;BU,26;合成:由油酸经硝酸或臭氧氧化或由辛烯与合成气为原料,羟基化成壬醛后经空气氧化而得。4.制法:于装有搅拌器、温度计、回流冷凝器的2L反应瓶中,加入500mL无水正丁醇,分批加入切成小块的金属钠23g(1.0mol),搅拌下加热使金属钠反应完全。于70~80℃加入丙二酸二乙酯(2)160g(1.0mol),温度升至80~90℃。撤去温度计,装上滴液漏斗,滴加1-溴庚烷(3)182.5g(1.02mol),生成溴化钠沉淀。控制滴加速度,不出丁醇慢慢回流。加完后继续回流反应1h,反应液呈中性。将反应物转移至3L反应瓶中,用少量的水洗涤反应瓶找那个,一起转入3L反应瓶中,慢慢加入氢氧化钾140g溶于140mL水的溶液,摇动均匀,加入沸石,装上回流冷凝器,小心加热回流5h,使水解完全(可以取少量反应液,加入过量的水中,完全混溶)。水蒸气蒸馏,直至无丁醇馏出。剩余物慢慢加入浓盐酸270mL,加热回流1h。冷却后分出油层,加入1L反应瓶中,安上空气冷凝器,油浴加热至180℃,直至无二氧化碳逸出,约需2h。将剩余物转入蒸馏瓶中,减压蒸馏,收集140-142℃/1.6kPa的馏分,得产品(1)115g,收率73%。

合成制备方法

1.该物质天然品(游离或酯化状态)存在于玫瑰、香叶、鸢尾、酒花、薰衣草等精油中。工业上由1-辛烯或油酸氧化而得。1.油酸经硝酸或臭氧氧化。

2.以1-辛烯和合成气为原料,经羰基化制得壬醛,然后经空气氧化得到壬酸。实验室制备时可将重蒸过的丙二酸二乙酯加入丁醇钠,加热至80-90℃,加入溴庚烷,使反应物缓缓回流至石蕊呈中性。然后加入氢氧化钾溶液,加热回流4-5h,皂化完成后进行水蒸汽蒸馏,蒸至不再有丁醇馏出。将浓盐酸加入残液中,回流1h后冷却分出油层加热,至180℃当停止放出二氧化碳时,反应物中的油状物即粗品壬酸。减压蒸馏,收集140-142℃(1.6kPa)馏分,得成品壬酸,收率约70%。

3. 烟草:OR,26, 44, 49;BU,56;FC,9, 40, 41;FC,BU,OR,18;BU,26;合成:由油酸经硝酸或臭氧氧化或由辛烯与合成气为原料,羟基化成壬醛后经空气氧化而得。

4.制法:

于装有搅拌器、温度计、回流冷凝器的2L反应瓶中,加入500mL无水正丁醇,分批加入切成小块的金属钠23g(1.0mol),搅拌下加热使金属钠反应完全。于70~80℃加入丙二酸二乙酯(2)160g(1.0mol),温度升至80~90℃。撤去温度计,装上滴液漏斗,滴加1-溴庚烷(3)182.5g(1.02mol),生成溴化钠沉淀。控制滴加速度,不出丁醇慢慢回流。加完后继续回流反应1h,反应液呈中性。将反应物转移至3L反应瓶中,用少量的水洗涤反应瓶找那个,一起转入3L反应瓶中,慢慢加入氢氧化钾140g溶于140mL水的溶液,摇动均匀,加入沸石,装上回流冷凝器,小心加热回流5h,使水解完全(可以取少量反应液,加入过量的水中,完全混溶)。水蒸气蒸馏,直至无丁醇馏出。剩余物慢慢加入浓盐酸270mL,加热回流1h。冷却后分出油层,加入1L反应瓶中,安上空气冷凝器,油浴加热至180℃,直至无二氧化碳逸出,约需2h。将剩余物转入蒸馏瓶中,减压蒸馏,收集140-142℃/1.6kPa的馏分,得产品(1)115g,收率73%。[1]

用途简介

有机合成原料,经氧化可制壬二酸,经氨化氢化可制壬胺,加压氢化可制壬醇。壬酸也用于生产壬酸酯类增塑剂,还用作油漆干燥剂。壬酸呈淡的脂肪和椰子香气,我国 GB2760-86规定为允许使用的食用香料,主要用来配制椰子和浆果类香精。用于烘烤食品、肉制品、冰冻乳制品。

用途

1. 有机合成原料,经氧化可制壬二酸,经氨化氢化可制壬胺,加压氢化可制壬醇。壬酸也用于生产壬酸酯类增塑剂,还用作油漆干燥剂。壬酸呈淡的脂肪和椰子香气,我国 GB2760-86规定为允许使用的食用香料,主要用来配制椰子和浆果类香精。

2. 用于烘烤食品、肉制品、冰冻乳制品。

壬酸 物化性质

外观与性状:
透明油性液体,带有一种不愉快的,腐臭的气味
密度:
0.906 g/mL at 25 °C(lit.)
熔点:
9 °C(lit.)
沸点:
268-269 °C(lit.)
闪点:
212 °F
水溶解性:
NEGLIGIBLE
折射率:
n20/D 1.432(lit.)
蒸汽密度:
5.5 (vs air)
存储条件/存储方法:

1.储存于阴凉、通风的库房。远离火种、热源。防止阳光直射。保持容器密封。应与氧化剂、酸类分开存放,切忌混储。配备相应品种和数量的消
稳定性相关:

1. 有腐蚀性。小鼠经口LD5015mg/kg。静脉注射LD50224mg/kg。操作人员应穿戴防护用具。

2. 存在于烤烟烟叶、白肋烟烟叶、香料烟烟叶、烟气中。

3. 天然存在于香蕉、啤酒、面包中。

4. 有强烈的刺激性。
 

其它信息:

1.      性状:无色油状液体,工业品为淡黄色,微有特殊气味。

2.      密度(g/mL,20℃):0.905

3.      相对密度(20℃,4℃):0.9055

4.      熔点(ºC):12.4

5.      沸点(ºC,常压):255.6

6.      相对密度(25℃,4℃):0.9017

7.      折射率(n20D):1.4319

8.      常温折射率(n20):1.4322

9.      常温折射率(n25):1.4302

10.   自燃点或引燃温度(ºC):405

11.   液相标准燃烧热(焓)(kJ·mol-1):-5454.30

12.   饱和蒸气压(kPa,20 ºC):0.04

13.   液相标准声称热(焓)( kJ·mol-1):-659.73

14.   临界温度(ºC):438.85

15.   临界压力(KPa):2.35

16.   溶度参数(J·cm-3)0.5:21.768

17.   van der Waals面积(cm2·mol-1):1.463×1010

18.   van der Waals体积(cm3·mol-1):104.800

19.   溶解性:溶于乙醇、氯仿和乙醚等有机溶剂,不溶于水。

20.    气相标准燃烧热(焓)(kJ·mol-1):-5537.98

21.   气相标准声称热(焓)( kJ·mol-1) :-575.3

22.   液相标准热熔(J·mol-1·K-1):358.7

23.   闪点(ºC):100

壬酸 安全信息

包装等级:
III
风险类别:
8
海关代码:
2915900090
WGK_Germany:
1
德国有关水污染物质的分类清单
危险类别码:
R34
安全说明:
S26-S28-S36/37/39-S45-S28A
RTECS号:
RA6650000
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S28:接触皮肤之后,立即使用大量皂液洗涤。
S45:出现意外或者感到不适,立刻到医生那里寻求帮助(最好带去产品容器标签)。
:
危险标志:
C:Corrosive;

壬酸 毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :
RA6650000
CHEMICAL NAME :
Nonanoic acid
CAS REGISTRY NUMBER :
112-05-0
BEILSTEIN REFERENCE NO. :
1752351
LAST UPDATED :
199710
DATA ITEMS CITED :
10
MOLECULAR FORMULA :
C9-H18-O2
MOLECULAR WEIGHT :
158.27
WISWESSER LINE NOTATION :
QV8

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 16,839,1978
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration into the eye
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
EMERY* Emery Industries, Inc., Data Sheets. (4900 Este Ave., Cincinnati, OH 45232) Volume(issue)/page/year: S3B,-,1964
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - guinea pig
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 16,839,1978 ** ACUTE TOXICITY DATA **
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
224 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold
REFERENCE :
APTOA6 Acta Pharmacologica et Toxicologica. (Copenhagen, Denmark) V.1-59, 1945-86. For publisher information, see PHTOEH Volume(issue)/page/year: 18,141,1961 *** REVIEWS *** TOXICOLOGY REVIEW AMIHAB AMA Archives of Industrial Health. (Chicago, IL) V.11-21, 1955-60. For publisher information, see AEHLAU. Volume(issue)/page/year: 21,100,1960 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 83209 No. of Facilities: 960 (estimated) No. of Industries: 9 No. of Occupations: 16 No. of Employees: 7870 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 83209 No. of Facilities: 2266 (estimated) No. of Industries: 49 No. of Occupations: 46 No. of Employees: 76346 (estimated) No. of Female Employees: 6777 (estimated)
毒理学数据:

1、    急性毒性:小鼠经口LD50:5000mg/kg

大鼠经口LD50:5000mg/kg;

大鼠皮肤LD5O:2000mg/kg

兔子皮肤LD5O:5000mg/kg

2、    对皮肤和眼睛的刺激:兔子皮肤500mg/24H, 有中等强度的刺激。豚鼠皮肤100%,有严重的刺激作用。对兔子眼睛91mg,有严重的刺激作用。

生态数据:

对水有稍微的危害。

壬酸 MSDS

Name: n-Nonanoic acid 97% Material Safety Data Sheet
Synonym: Pelargonic Acid
CAS: 112-05-0
Section 1 - Chemical Product   MSDS Name:n-Nonanoic acid 97% Material Safety Data Sheet
Synonym:Pelargonic Acid

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
112-05-0 n-Nonanoic acid 97% 203-931-2
Hazard Symbols: C
Risk Phrases: 34

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Causes burns.
Potential Health Effects
Eye:
Causes eye burns. Causes redness and pain.
Skin:
Causes skin burns. Causes redness and pain.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Chronic exposure may cause effects similar to those of acute exposure.

Section 4 - FIRST AID MEASURES
  Eyes: Get medical aid immediately. Do NOT allow victim to rub eyes or keep eyes closed. Extensive irrigation with water is required (at least 30 minutes).
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
If swallowed, do NOT induce vomiting. Get medical aid immediately.
If victim is fully conscious, give a cupful of water. Never give anything by mouth to an unconscious person.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
Notes to Physician:
Treat symptomatically and supportively.

Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Will burn if involved in a fire. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use water spray to cool fire-exposed containers. Use water spray, dry chemical, carbon dioxide, or chemical foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Keep container tightly closed. Do not ingest or inhale. Use only in a chemical fume hood. Discard contaminated shoes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 112-05-0: Personal Protective Equipment Eyes: Wear chemical splash goggles.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Clear liquid
Color: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 254 deg C
Freezing/Melting Point: 12.5 deg C
Autoignition Temperature: Not available.
Flash Point: 114 deg C ( 237.20 deg F)
Explosion Limits, lower: 1.20
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: 0.3g/l
Specific Gravity/Density: 0.900
Molecular Formula: C9H18O2
Molecular Weight: 158.1248

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not currently available.
Conditions to Avoid:
None reported.
Incompatibilities with Other Materials:
Bases, oxidizing agents, reducing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 112-05-0: RA6650000 LD50/LC50:
CAS# 112-05-0: Draize test, rabbit, eye: 91 mg Severe; Draize test, rabbit, eye: 100 uL Mild; Draize test, rabbit, skin: 500 mg/24H Moderate; Oral, mouse: LD50 = >5 gm/kg; Oral, rat: LD50 = >5 gm/kg; Skin, rat: LD50 = >2 gm/kg.
Carcinogenicity:
n-Nonanoic acid - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
  Ecotoxicity:
Fish: Pseudomonas putida:

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
Shipping Name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S.*
Hazard Class: 8
UN Number: 3265
Packing Group: III
IMO
Shipping Name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3265
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3265
Packing group: III

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 28A After contact with skin, wash immediately with
plenty of water.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 112-05-0: No information available.
Canada
CAS# 112-05-0 is listed on Canada's DSL List.
CAS# 112-05-0 is listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 112-05-0 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

壬酸 海关数据

中国海关编码:2915900090

概述:
2915900090. 其他饱和无环一元羧酸及其酸酐(酰卤、过氧)化物、过氧酸及其卤化、硝化、磺化、亚硝化衍生物. 增值税率:17.0%. 退税率:9.0%. 监管条件:AB(入境货物通关单,出境货物通关单). 最惠国关税:5.5%. 普通关税:30.0%
申报要素:
品名, 成分含量, 用途
监管条件:
A.入境货物通关单B.出境货物通关单
检验检疫:
R.进口食品卫生监督检验S.出口食品卫生监督检验M.进口商品检验N.出口商品检验
摘要/Summary:
2915900090 other saturated acyclic monocarboxylic acids and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) MFN tariff:5.5% General tariff:30.0%

壬酸 分子结构与计算化学数据

分子结构数据

五、分子性质数据:

1、   摩尔折射率:45.43

2、   摩尔体积(cm3/mol):171.7

3、   等张比容(90.2K):412.0

4、   表面张力(dyne/cm):33.1

5、   极化率(10-24cm3):17.96

计算化学数据

1、   疏水参数计算参考值(XlogP):3.5

2、   氢键供体数量:1

3、   氢键受体数量:2

4、   可旋转化学键数量:7

5、   互变异构体数量:

6、   拓扑分子极性表面积(TPSA):37.3

7、   重原子数量:11

8、   表面电荷:0

9、   复杂度:99.7

10、 同位素原子数量:0

11、 确定原子立构中心数量:0

12、 不确定原子立构中心数量:0

13、 确定化学键立构中心数量:0

14、 不确定化学键立构中心数量:0

15、 共价键单元数量:1

 

 

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