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CAS Number: 120-58-1Picture of molecule3D/inchi
Other(deleted CASRN):191281-03-5
ECHA EINECS - REACH Pre-Reg:204-410-2
FDA UNII: W6337429LF
Beilstein Number:0082640
XlogP3:3.10 (est)
Molecular Weight:162.18810000
Formula:C10 H10 O2
BioActivity Summary:listing
NMR Predictor:Predict (works with chrome, Edge or firefox)
Category:natural substances and extractives
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
Physical Properties:
Appearance:colorless to pale yellow clear liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Melting Point: 6.75 °C. @ 760.00 mm Hg
Boiling Point: 127.00 to 128.00 °C. @ 15.00 mm Hg
Boiling Point: 254.00 to 255.00 °C. @ 760.00 mm Hg
Vapor Pressure:0.025000 mmHg (est)
Flash Point: 230.00 °F. TCC ( 110.10 °C. ) (est)
logP (o/w): 3.344 (est)
Soluble in:
 water, 88.68 mg/L @ 25 °C (est)
Insoluble in:
Organoleptic Properties:
Odor Type: spicy
sweet sassafrass spicy
Odor Description:at 10.00 % in dipropylene glycol. sweet sassafrass spicy
Odor and/or flavor descriptions from others (if found).
Cosmetic Information:
None found
BOC Sciences
For experimental / research use only.
Isosafrole 95%
Penta International
Reincke & Fichtner
Sigma-Aldrich: Aldrich
For experimental / research use only.
isoSafrole mixture of cis and trans
Safety Information:
Preferred SDS: View
Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Human Experience:
8 % solution: no irritation or sensitization.
Oral/Parenteral Toxicity:
intraperitoneal-mouse LD50 324 mg/kg
Yakugaku Zasshi. Journal of Pharmacy. Vol. 104, Pg. 793, 1984.

oral-mouse LD50 2470 mg/kg
Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.

intravenous-rabbit LDLo 300 mg/kg
Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 35, Pg. 342, 1895.

oral-rat LD50 1340 mg/kg
Toxicology and Applied Pharmacology. Vol. 7, Pg. 18, 1965.

Dermal Toxicity:
subcutaneous-mouse LD50 1030 mg/kg
Sapporo Igaku Zasshi. Sapporo Medical Journal. Vol. 3, Pg. 73, 1952.

Inhalation Toxicity:
Not determined
Safety in Use Information:
natural substances and extractives
IFRA Critical Effect:
IFRA fragrance material specification:
 Safrole as such should not be used as a fragrance ingredient; essential oils containing safrole should not be used at a level such that the total concentration of safrole exceeds 0.01% in consumer products. Examples of essential oils with a high safrole content are Sassafras oil (Sassafras officinale Nees& Eberm.), Ocotea Cymbarum oil (Ocotea pretiosa Metz) and certain qualities of Camphor oils. The total concentration of safrole, isosafrole and dihydrosafrole should not exceed 0.01% in consumer products. These recommendations are based on the conclusions of the Scientific Committee on Cosmetology of the EEC on safrole and on the similarity of the biological activity of these substances (Scientific Committee of Cosmetology of the EEC, opinion reached on September 2, 1980; Communication to the EEC Commission ENV/521/79 and IARC Monograph Vol. 10, 1976, 231-244).
 View the IFRA Standard
View IFRA Standards Library for complete information.
Please review Amendment 49 IFRA documentation for complete information.
Category 1: Products applied to the lips
See notebox %
Category 2: Products applied to the axillae
See notebox %
Category 3: Products applied to the face/body using fingertips
See notebox %
Category 4: Products related to fine fragrance
See notebox %
 Category 5: Products applied to the face and body using the hands (palms), primarily leave-on
Category 5A: Body lotion products applied to the body using the hands (palms), primarily leave-on
See notebox %
Category 5B: Face moisturizer products applied to the face using the hands (palms), primarily leave-on
See notebox %
Category 5C: Hand cream products applied to the hands using the hands (palms), primarily leave-on
See notebox %
Category 5D: Baby Creams, baby Oils and baby talc
See notebox %
Category 6: Products with oral and lip exposure
See notebox %
 Category 7: Products applied to the hair with some hand contact
Category 7A: Rinse-off products applied to the hair with some hand contact
See notebox %
Category 7B: Leave-on products applied to the hair with some hand contact
See notebox %
Category 8: Products with significant anogenital exposure
See notebox %
Category 9: Products with body and hand exposure, primarily rinse off
See notebox %
 Category 10: Household care products with mostly hand contact
Category 10A: Household care excluding aerosol products (excluding aerosol/spray products)
See notebox %
Category 10B: Household aerosol/spray products
See notebox %
 Category 11: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate
Category 11A: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
See notebox %
Category 11B: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
See notebox %
Category 12: Products not intended for direct skin contact, minimal or insignificant transfer to skin
See notebox

Due to the possible ingestion of small amounts of fragrance ingredients from their use in products in Categories 1 and 6, materials must not only comply with IFRA Standards but must also be recognized as safe as a flavoring ingredient as defined by the IOFI Code of Practice ( For more details see chapter 1 of the Guidance for the use of IFRA Standards.

Fragrance ingredient restriction - Note box
On the basis of established maximum concentration levels of this substance in commercially available natural sources (like essential oils, extracts and absolutes), exposure to this substance from the use of these oils and extracts is regarded acceptable as long as the total concentration of Safrole, Isosafrole and Dihydrosafrole in the finished consumer product does not exceed 0.01%.
Recommendation for isosafrole flavor usage levels up to:
 not for flavor use.
Safety References:
EPI System: View
Chemical Carcinogenesis Research Information System:Search
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
Carcinogenic Potency Database:Search
EPA GENetic TOXicology:Search
EPA Substance Registry Services (TSCA):120-58-1
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :8439
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
EPA/NOAA CAMEO:hazardous materials
RTECS:DA5950000 for cas# 120-58-1
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:120-58-1
Pubchem (cid):8439
Pubchem (sid):134975200
Other Information:
(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
HMDB (The Human Metabolome Database):HMDB02333
Export Tariff Code:2932.91.0000
VCF-Online:VCF Volatile Compounds in Food
Potential Blenders and core components note
None Found
Potential Uses:
FRroot beer
Occurrence (nature, food, other):note
 curry leaf
Search Trop Picture
 illicium religiosum oil
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1-allyl,3,4-methylenedioxy benzene
 benzene, 1,2-(methylenedioxy)-4-propenyl-
1,3-benzodioxole, 5-(1-propen-1-yl)-
1,3-benzodioxole, 5-(1-propenyl)-
3,4-methylenedioxy-1-propenyl benzene
4-propenylcatechol methylene ether
Isol. from leaves of the curryleaf (Murraya koenigii) and from star anise oil (Illicium religiosum) It is a precursor in the synthesis of the insecticide synergist piperonyl butoxide and the recreational drug MDMA ("Ecstacy."); Safrole is a natural plant constituent, found in oil of sassafras and certain other essential oils. It is a member of the methylenedioxybenzene group of compounds, many of which (e.g. piperonyl butoxide) are extensively used as insecticide synergists. A major source of human exposure to safrole is through consumption of spices, such as nutmeg, cinnamon and black pepper, in which safrole is a constituent. Safrole is also present in root beer, and has been used as an additive in chewing gum, toothpaste, soaps and certain pharmaceutical preparations. Safrole is a weak hepatocarcinogen and it is a matter of considerable interest whether the ally1 moiety or the methylenedioxy group, or both, are involved in the mechanism of its carcinogenesis. Safrole is extensively metabolized, giving rise to a large number of metabolites. Metabolism involves essentially two major routes, oxidation of the ally1 side chain, and oxidation of the methylenedioxy group with subsequent cleavage to form the catechol. Safrole undergoes oxidation of the allylic group to yield the 2, 3-epoxide (safrole epoxide). The dihydrodiol is one of the metabolites of safrole, and presumably arises from the hydration of the 2, 3-epoxide. The principal route of metabolism of safrole is through cleavage of the methylenedioxy group, the major metabolites being allylcatechol and its isomer, propenylcatechol. Eugenol and its isomer I-methoxy- 2-hydroxy-4-allylbenzene have been detected as minor metabolites in the rat, mouse and man. (PMID: 6719936); Safrole, also known as shikimol, is a colorless or slightly yellow oily liquid. It is typically extracted from the root-bark or the fruit of sassafras plants in the form of sassafras oil, or synthesized from other related methylenedioxy compounds. It is the principal component of brown camphor oil, and is found in small amounts in a wide variety of plants, where it functions as a natural pesticide. The Ocotea cymbarum[verification needed] oil made of the Ocotea pretiosa[verification needed], a plant growing in Brazil, and sassafras oil made of Sassafras albidum, a tree growing in eastern North America, are the main natural sources for safrole. It has a characteristic "candy-shop" aroma.
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