CAS 94-59-7 MFCD00005841-Safrole 黄樟素 TAO{mole}

Safrole 黄樟素

CAS 94-59-7 MFCD00005841

化学结构图

SMILES: C=CCc1ccc2c(c1)OCO2

化学属性

Mol. Formula	C10H10O2
Mol. Weight	162.20
Refractive index	n20/D 1.537(lit.)
Density	1.095 g/mL at 25 °C(lit.)
Boiling Point	232-234 °C(lit.)
Melting Point	11.2 °C(lit.)
Vapor Pressure	1 mmHg ( 63.8 °C)
Flash Point	97 ºC
Solubility	不溶, <0.1 G/100 ML AT 18 ºC
Appearance	无色或微黄色液体。凝固点约11℃，沸点232-234℃，相对密度（20/4℃）1.096，折光率（nD20）1.5383。易溶于醇，与氯仿、醚能混溶，不溶于水和甘油。有樟木气味。

别名和识别编码

Chemical Name	Safrole
Synonym	Shikomol 3,4-METHYLENEDIOXYALLYLBENZENE 4-allyl-1,2-methylenedioxybenzene 1-Allyl-3,4-methylendioxy-benzol {Chem ALLYLDIOXYBENZENE METHYLENE ETHER 5-All {uni_hamburg} 4-Allylpyrocatechol formaldehyde acetal Benzene, 1,2-methylenedioxy-4-allyl 黃樟油精 3-(3,4-Methylenedioxyphenyl)prop-1-ene 4-Allyl-1,2-(methylenedioxy)-benzene 3-[3,4-(METHYLENEDIOXY)PHENYL]-1-PROPENE 黄樟素 Benzene, 1,2-methylenedioxy-4-allyl- 1-烯丙-3,4-亞甲二氧苯 5 4-烯丙-1,2-亞甲二氧苯 5-(prop-2-enyl)-1,3-benzodioxole (1,2-(Methylenedioxy)-4-allyl Allylpyrocatechol methylene ether Allyldioxybenzene methylene ether (Allyldioxy)benzene methylene ether 4-A 4-ALLYL-1,2-METHYLENEDIOXYBENZENE 1,2-(Methylenedioxy)-4-allylbenzen M-ALLYLPYROCATECHIN METH 1-Allyl-3,4-methylenedioxybenzene 1-Allyl-3,4-(methylendioxy)-benzol Safrole 5-allyl-benzo-1,3-dioxole M-ALLYLPYR 5-(2-Propenyl)-1,3-benzodioxole m-Allylpyrocatechin methylene ether 5-allyl-benzo(1,3)dioxole 4-烯丙基-1,2-亚甲基三氧基苯 Rhyuno oil 3,4-Methylenedi { 1-ally 3-Benzodioxole,5-(2-propenyl)-1 Safrol {uni_ 1,2-methylenedioxy-4-allylbenzene {un m-Allylpyr 4-烯丙基-1,2-亚甲基二氧基苯 5-烯丙基-1,3-苯并二噁茂 Allylcatechol methylene ether 1,3-Benzodioxole,5-(2-propenyl)- 4-Allyl-1,2-(methylenedioxy)benzene 4-Allyl-1,2-methylendioxybenzol SAFROLE RCRA waste number U203
EC Number	202-345-4
Beilstein Registry Number	0136380
MDL Number	MFCD00005841
PubChem Substance ID	5144
CAS Number	94-59-7
Alfabeta Name	METHYLENEDIOXYPHENYLPROPENE 3341[]()----,
Chemical Name Translation	黄樟素
Merck Number	13,8395
Wiswesser Line Notation	T56 BO DO CHJ G2U1
InChI	InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2

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安全信息

GHS Symbol

WGK Germany3

Hazard statements

H350 May cause cancer 可能致癌
H341 Suspected of causing genetic defects 怀疑导致遗传性缺陷
H302 Harmful if swallowed 吞食有害

Personal Protective Equipment Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

RTECSCY2800000

Precautionary statements

P281 Use personal protective equipment as required. 使用所需的个人防护装备。
P308+P313
P201 Obtain special instructions before use. 使用前获取专门指示。

Signal word Danger

Hazard Codes T

Safety Statements

S45 In case of accident or if you feel unwell seek medical advice immediately (show the label where possible) 发生事故时或感觉不适时，立即求医（可能时出示标签）；
S53 Avoid exposure - obtain special instructions before use 避免接触，使用前获得特别指示说明；

Risk Statements

R45 May cause cancer 可能致癌
R68 Possible risk of irreversible effects 可能有不可挽回的作用的危险
R22 Harmful if swallowed 吞咽有害

UN Number 1851/3082 UN 3082 9/PG 3

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 200 gm/kg/94W-C
TOXIC EFFECTS :
   Tumorigenic - Carcinogenic by RTECS criteria
   Gastrointestinal - tumors
   Liver - tumors
REFERENCE :
   CNREA8 Cancer Research. (Public Ledger Building, Suit 816, 6th & Chestnut
   Sts., Philadelphia, PA 19106)  V.1-    1941-  Volume(issue)/page/year:
   37,1883,1977

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 480 mg/kg
                          female 12-18 day(s) after conception
TOXIC EFFECTS :
   Tumorigenic - neoplastic by RTECS criteria
   Reproductive - Tumorigenic effects - transplacental tumorigenesis
   Kidney, Ureter, Bladder - Kidney tumors
REFERENCE :
   CNREA8 Cancer Research. (Public Ledger Building, Suit 816, 6th & Chestnut
   Sts., Philadelphia, PA 19106)  V.1-    1941-  Volume(issue)/page/year:
   39,4378,1979

TYPE OF TEST            : TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 212 gm/kg/1Y-C
TOXIC EFFECTS :
   Tumorigenic - Carcinogenic by RTECS criteria
   Liver - tumors
   Liver - angiosarcoma
REFERENCE :
   CNREA8 Cancer Research. (Public Ledger Building, Suit 816, 6th & Chestnut
   Sts., Philadelphia, PA 19106)  V.1-    1941-  Volume(issue)/page/year:
   43,1124,1983

TYPE OF TEST            : TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 183 gm/kg/2Y-C
TOXIC EFFECTS :
   Tumorigenic - Carcinogenic by RTECS criteria
   Liver - tumors
REFERENCE :
   FEPRA7 Federation Proceedings, Federation of American Societies for
   Experimental Biology. (Bethesda, MD)  V.1-46, 1942-87

TYPE OF TEST            : LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Rodent - rabbit
DOSE/DURATION           : 200 mg/kg
TOXIC EFFECTS :
   Vascular - BP elevation not characterized in autonomic section
   Vascular - BP lowering not characterized in autonomic section
REFERENCE :
   AEXPBL Archiv fuer Experimentelle Pathologie und Pharmakologie.  (Leipzig,
   Ger. Dem. Rep.)  V.1-109, 1873-1925.  For publisher information, see NSAPCC.
    Volume(issue)/page/year: 35,342,1895

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 2350 mg/kg
TOXIC EFFECTS :
   Behavioral - somnolence (general depressed activity)
   Behavioral - ataxia
REFERENCE :
   FCTXAV Food and Cosmetics Toxicology.  (London, UK)  V.1-19, 1963-81.  For
   publisher information, see FCTOD7.  Volume(issue)/page/year: 2,327,1964

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Administration onto the skin
SPECIES OBSERVED        : Rodent - rabbit
DOSE/DURATION           : >5 gm/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   FCTXAV Food and Cosmetics Toxicology.  (London, UK)  V.1-19, 1963-81.  For
   publisher information, see FCTOD7.  Volume(issue)/page/year: 12,983,1974

TYPE OF TEST

TYPE OF TEST            : LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE       : Subcutaneous
SPECIES OBSERVED        : Rodent - rabbit
DOSE/DURATION           : 1 gm/kg
TOXIC EFFECTS :
   Peripheral Nerve and Sensation - spastic paralysis with or without sensory
   change
   Behavioral - somnolence (general depressed activity)
   Nutritional and Gross Metabolic - body temperature decrease
REFERENCE :
   AEXPBL Archiv fuer Experimentelle Pathologie und Phar

TYPE OF TEST            : Mutation in microorganisms
TEST SYSTEM             : Rodent - mouse Lymphocyte
DOSE/DURATION           : 54800 ug/L
REFERENCE :
   PMRSDJ Progress in Mutation Research.  (Elsevier Science Pub. Co., Inc., 52
   Vanderbilt Ave., New York, NY 10017)  V.1-    1981- Volume(issue)/page/year:
   5,587,1985

TYPE OF TEST            : DNA adduct
ROUTE OF EXPOSURE       : Intraperitoneal
TEST SYSTEM             : Rodent - mouse
DOSE/DURATION           : 80 mg/kg
REFERENCE :
   CRNGDP Carcinogenesis (London). (Oxford Univ. Press, Pinkhill House,
   Southfield Road, Eynsham, Oxford OX8 1JJ, UK)  V.1-    1980-
   Volume(issue)/page/year: 5,1613,1984

TYPE OF TEST            : Specific locus test
ROUTE OF EXP

TYPE OF TEST            : Gene conversion and mitotic recombination
TEST SYSTEM             : Yeast - Saccharomyces cerevisiae
DOSE/DURATION           : 175 ppm
REFERENCE :
   JJIND8 JNCI, Journal of the National Cancer Institute.  (Washington, DC)
   V.61-79, 1978-87. For publisher information, see JNCIEQ.
   Volume(issue)/page/year: 62,901,1979

TYPE OF TEST            : Mutation in mammalian somatic cells
TEST SYSTEM             : Rodent - mouse Lymphocyte
DOSE/DURATION           : 15400 ug/L
REFERENCE :
   PMRSDJ Progress in Mutation Research.  (Elsevier Science Pub. Co., Inc., 52
   Vanderb

TYPE OF TEST            : Mutation in microorganisms
TEST SYSTEM             : Bacteria - Salmonella typhimurium
DOSE/DURATION           : 100 ug/plate
REFERENCE :
   BJCAAI British Journal of Cancer.  (

TYPE OF TEST            : Mutation in microorganisms
TEST SYSTEM             : Bacteria - Salmonella typhimurium
DOSE/DURATION           : 50 ug/plate
REFERENCE :
   NTIS** National Technical Information Service.  (Springfield, VA 22161)
   Formerly U.S. Clearinghouse for Scientific & Technical Information.
   Volume(issue)/page/ye

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE                    : 1 gm/kg
SEX/DURATION            : male 5 day(s) pre-mating
TOXIC EFFECTS :
   Reproductive - Paternal Effects - spermatogenesis (incl. genetic material,
   sperm morphology, motility, and count)
REFERENCE :
   PMRSDJ Progress in Mutation Research.  (Elsevier Science Pub. Co., Inc., 52
   Vanderbilt Ave., New York, NY 10017)  V.1-    1981- Volume(issue)/page/year:
   1,712,1981

Restrict 易制毒化学品

其他信息

Sigma Aldrich:94-59-7(sigmaaldrich)
方法一:黄樟脑天然存在于黄樟油、大叶樟油、南美巴西黄樟油、北美黄樟油等天然芳香油中，可从天然芳香油中分离制得，将黄樟油冷却，使黄樟脑析出，再经蒸馏精制得。
用途二:黄樟脑能除肥皂的油脂臭，常作廉价的香料使用于皂用香精中。但最主要的用途是作为洋茉莉和香兰素的原料。
用途一:用作皂用香料，也用于制取胡椒醛
蒸气压:1 mm Hg ( 63.8 °C)
上游原料:黄樟油
color:yellow
图谱信息:黄樟素(94-59-7)核磁图( 1 HNMR) 黄樟素(94-59-7)质谱(MS) 黄樟素(94-59-7)红外图谱(IR2) 黄樟素(94-59-7)核磁图( 13 CNMR) 黄樟素(94-59-7)红外图谱(IR1)
下游产品:香兰素 --> 乙基香兰素 --> 胡椒醛 --> 4-丙烯基-2-甲氧基苯酚 --> 黄莲素 --> 异黄樟素 --> 增效醚
黄樟素价格(试剂级):更新日期产品编号产品名称包装价格 2011/08/23 K8413001 黄樟素(易制毒-1) 250ml 102.3元 2011/08/23 69022180 黄樟油素(易制毒-1) 250ml 102.3元 2011/08/23 69022160 黄樟油素（易制毒-1） 100ml 18.4元
MOL 文件:94-59-7.mol
Acros Organics:黄樟醚 Safrole,97%(94-59-7)
MSDS 信息:5-Allyl-1,3-benzodioxole(94-59-7).msds