丁香酚

外观与性状：

无色至淡的黄色液体带有一种强烈的丁香的气味

密度：

1.067 g/mL at 25 °C(lit.)

熔点：

−12-−10 °C(lit.)

沸点：

254 °C(lit.)

闪点：

>230 °F

水溶解性：

slightly soluble

折射率：

n20/D 1.541(lit.)

存储条件/存储方法：

库房通风低温干燥,与食品原料分开储运

稳定性相关：

1.避免与氧化物接触。

2.无色至淡黄色液体。浓郁的焦糖甜的香气。久藏及接触空气色变棕黑。

3. 存在于香料烟烟叶、烟气中。

4. 存在于丁香油、肉桂叶油、肉桂皮油、樟脑油、肉豆蔻油等中。

其它信息：

1.性状：为无色或淡黄色液体，暴露在空气中或强光照射下颜色加深。有强烈的丁子香气。

2.熔点（ºC）：-9.2~-9.1

3.沸点（ºC）：253.2

4.相对密度（20℃，4℃）：1.0672

5.相对密度（25℃，4℃）：1.0652²⁰

6.常温折射率（n²⁰）：1.5405

7.常温折射率（n²⁵）：1.5345³⁰

8.溶解性：微溶于水，溶于乙醇、丙酮、乙酸乙酯、乙醚、氯仿等有机溶剂。

9.闪点（℃）：＞110

海关代码：

29095090

WGK_Germany：

1
德国有关水污染物质的分类清单

危险类别码：

R22;R38

安全说明：

S26-S36-S24/25

RTECS号：

SJ4375000

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。
S36:穿戴合适的防护服装。
S24/25:防止皮肤和眼睛接触。
S23:不要吸入蒸汽。

危险标志：

Xn:Harmful;

CHEMICAL IDENTIFICATION

RTECS NUMBER :

SJ4375000

CHEMICAL NAME :

Phenol, 4-allyl-2-methoxy-

CAS REGISTRY NUMBER :

97-53-0

BEILSTEIN REFERENCE NO. :

1366759

LAST UPDATED :

199701

DATA ITEMS CITED :

44

MOLECULAR FORMULA :

C10-H12-O2

MOLECULAR WEIGHT :

164.22

WISWESSER LINE NOTATION :

1U2R DQ CO1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

Standard Draize test

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Human

TYPE OF TEST :

Standard Draize test

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Human - man

TYPE OF TEST :

Standard Draize test

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rabbit

TYPE OF TEST :

Standard Draize test

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Mammal - pig

TYPE OF TEST :

Standard Draize test

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - guinea pig

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

1930 mg/kg

TOXIC EFFECTS :

Behavioral - altered sleep time (including change in righting reflex) Behavioral - coma Lungs, Thorax, or Respiration - dyspnea

TYPE OF TEST :

LC - Lethal concentration

ROUTE OF EXPOSURE :

Inhalation

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

>2580 mg/m3/4H

TOXIC EFFECTS :

Behavioral - somnolence (general depressed activity)

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

800 mg/kg

TOXIC EFFECTS :

Behavioral - convulsions or effect on seizure threshold Behavioral - muscle weakness Kidney, Ureter, Bladder - other changes

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

5 gm/kg

TOXIC EFFECTS :

Behavioral - convulsions or effect on seizure threshold Behavioral - muscle weakness Kidney, Ureter, Bladder - other changes

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intratracheal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

11 mg/kg

TOXIC EFFECTS :

Lungs, Thorax, or Respiration - structural or functional change in trachea or bronchi Lungs, Thorax, or Respiration - acute pulmonary edema Lungs, Thorax, or Respiration - chronic pulmonary edema

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

3 gm/kg

TOXIC EFFECTS :

Behavioral - somnolence (general depressed activity)

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

500 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

72 mg/kg

TOXIC EFFECTS :

Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - dyspnea Lungs, Thorax, or Respiration - respiratory stimulation

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Mammal - dog

DOSE/DURATION :

500 mg/kg

TOXIC EFFECTS :

Behavioral - ataxia Gastrointestinal - nausea or vomiting

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - guinea pig

DOSE/DURATION :

2130 mg/kg

TOXIC EFFECTS :

Behavioral - somnolence (general depressed activity)

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intratracheal

SPECIES OBSERVED :

Rodent - hamster

DOSE/DURATION :

17 mg/kg

TOXIC EFFECTS :

Lungs, Thorax, or Respiration - structural or functional change in trachea or bronchi Lungs, Thorax, or Respiration - acute pulmonary edema Lungs, Thorax, or Respiration - chronic pulmonary edema

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

68 gm/kg/34D-I

TOXIC EFFECTS :

Liver - other changes Related to Chronic Data - death

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

70 gm/kg/14D-C

TOXIC EFFECTS :

Related to Chronic Data - death

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

84 gm/kg/14D-C

TOXIC EFFECTS :

Related to Chronic Data - death

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

37080 mg/kg/2Y-I

TOXIC EFFECTS :

Tumorigenic - equivocal tumorigenic agent by RTECS criteria Liver - tumors

TYPE OF TEST :

Micronucleus test

TYPE OF TEST :

Micronucleus test

MUTATION DATA

TYPE OF TEST :

Sister chromatid exchange

TEST SYSTEM :

Rodent - hamster Embryo

DOSE/DURATION :

300 ppb

REFERENCE :

SHIGAZ Shigaku. Ondotology. (Nippon Shika Daigaku Shigakkai, 1-9-20 Fujimi, Chiyodaku, Tokyo 102, Japan) V.38- 1949- Volume(issue)/page/year: 74,1365,1987 *** REVIEWS *** IARC Cancer Review:Animal Limited Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 36,75,1985 IARC Cancer Review:Group 3 IMSUDL IARC Monographs, Supplement. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) No.1- 1979- Volume(issue)/page/year: 7,56,1987 TOXICOLOGY REVIEW FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 13,545,1975 *** U.S. STANDARDS AND REGULATIONS *** EPA FIFRA 1988 PESTICIDE SUBJECT TO REGISTRATION OR RE-REGISTRATION FEREAC Federal Register. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) V.1- 1936- Volume(issue)/page/year: 54,7740,1989 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 82100 No. of Facilities: 1034 (estimated) No. of Industries: 17 No. of Occupations: 31 No. of Employees: 37569 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 82100 No. of Facilities: 9995 (estimated) No. of Industries: 82 No. of Occupations: 91 No. of Employees: 187937 (estimated) No. of Female Employees: 83766 (estimated)

毒理学数据：

毒性分级    中毒

急性毒性：口服- 大鼠 LD50: 1930 毫克/ 公斤; 口服- 小鼠 LC50: 3000 毫克/ 公斤。

刺激数据：皮肤- 兔子 100 毫克/ 24小时  重度。

生态数据：

该物质对水有稍微的危害。

分子结构数据

1、   摩尔折射率：48.72

2、   摩尔体积（cm³/mol）：156.2

3、   等张比容（90.2K）：384.3

4、   表面张力（dyne/cm）：36.5

5、   介电常数：

6、   偶极距（10^-24cm³）：

7、   极化率：19.31

计算化学数据

1.疏水参数计算参考值（XlogP）:无

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:3

5.互变异构体数量:3

6.拓扑分子极性表面积29.5

7.重原子数量:12

8.表面电荷:0

9.复杂度:145

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

• 
  丁子香酚质谱(MS)
• 
  丁子香酚核磁图(¹³CNMR)
• 
  丁子香酚核磁图(¹HNMR)
• 
  丁子香酚红外图谱(IR1)
• 
  丁子香酚红外图谱(IR2)
• 
  丁子香酚Raman光谱