CAS 94-59-7: Safrole

Description: Safrole is an organic compound classified as a phenylpropene, primarily known for its role as a natural flavoring agent and fragrance. It is a colorless to pale yellow liquid with a sweet, anise-like aroma, commonly found in the essential oils of sassafras and camphor. The chemical formula of safrole is C10H10O2, and it features a methylenedioxy group, which contributes to its unique properties. Safrole is insoluble in water but soluble in organic solvents, making it useful in various applications, including perfumery and as a precursor in the synthesis of other chemicals. However, it is important to note that safrole has been associated with potential health risks, including carcinogenicity, leading to regulatory restrictions in some countries regarding its use in food and cosmetics. Additionally, safrole can be converted into illicit substances, which has further complicated its legal status. Overall, while safrole has legitimate uses, its safety profile necessitates careful handling and adherence to regulatory guidelines.

Formula: C₁₀H₁₀O₂

InChI: InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2

InChI key: InChIKey=ZMQAAUBTXCXRIC-UHFFFAOYSA-N

SMILES: O1C2=CC=C(C=C2OC1)CC=C

Synonyms:

• 1,3-Benzodioxole, 5-(2-propen-1-yl)-
• 1,3-benzodioxole,5-(2-propenyl)-
• 1-Allyl-3,4-methylenedioxybenzene
• 3, 4-Methylenedioxy-1-allylbenzene
• 3,4-Methylenedioxy-allylbenzene
• 3-(3,4-Methylenedioxyphenyl)prop-1-ene
• 4-Allyl-1,2-(methylenedioxy)benzene
• 5-(2-Propen-1-yl)-1,3-benzodioxole
• 5-(2-Propenyl)-1,3-benzodioxole
• 5-Alil-1,3-Benzodioxol
• 5-Allyl-1,3-Benzodioxole
• 5-Allyl-1,3-benzodioxol
• 5-Allylbenzo-1,3-dioxole
• 5-Allylbenzo[d][1,3]dioxole
• Alda 89
• Allylcatechol methylene ether
• Allyldioxybenzene methylene ether
• Allylpyrocatechol methylene ether
• Benzene, 4-allyl-1,2-(methylenedioxy)-
• Benzo-1,3-Dioxole, 5-(2-Propenyl)-
• Nsc 11831
• Rhyuno oil
• Safrene
• Safrol
• Safrole MF
• Shikimole
• Shikomol
• m-Allylpyrocatechin methylene ether
• 5-prop-2-en-1-yl-1,3-benzodioxole
• 1,2-Methylendioxy-4-(prop-2-enyl)benzene

EPA Method 8270 Calibration by Class Mixture 4 2000 µg/mL in Dichloromethane

CAS: 100-51-6 103-33-3 117-81-7 117-84-0 120-58-1 121-14-2 130-15-4 131-11-3 132-64-9 56-57-5 606-20-2 62-44-2 62-50-0 66-27-3 78-59-1 84-66-2 84-74-2 85-68-7 94-59-798-86-2 98-95-3 99-35-4

• Formula: C₆H₃N₃O₆
• Color and Shape: Mixture
• Molecular weight: 213.10

EPA Method 8270 Appendix IX Mixture 2 1000 µg/mL in Dichloromethane

CAS: 100-52-7 101-84-8 105-60-2 120-58-1 123-91-1 130-15-4 140-57-8 143-50-0 1888-71-7 224-42-0 2303-16-4 23950-58-5 465-73-6 510-15-6 56-49-5 56-57-5 57-97-6 608-93-5 62-44-2 62-50-0 66-27-3 76-01-7 82-68-8 87-65-0 90-13-1 92-52-4 94-59-795-94-3 97-63-2 98-86-2 99-35-4

• Formula: C₆H₂Cl₄
• Color and Shape: Mixture
• Molecular weight: 215.89

EPA Method 8270 App. IX Calibration Mixture 602 1000 µg/mL in Dichloromethane

CAS: 100-51-6 100-75-4 10595-95-6 108-39-4 109-06-8 110-86-1 120-58-1 122-39-4 134-32-7 1888-71-7 53-96-3 55-18-5 56-49-5 56-57-5 57-97-6 58-90-2 59-89-2 60-11-7 608-93-5 62-44-2 62-53-3 76-01-7 82-68-8 87-65-0 88-85-7 91-59-8 92-67-1 924-16-3 930-55-2 94-59-795-53-4 95-94-3 98-86-2 99-35-4 99-55-8 99-65-0

• Color and Shape: Mixture

Safrole (5-allylbenzo-1,3-dioxole)

CAS: 94-59-7

Safrole

• Formula: C₁₀H₁₀O₂
• Color and Shape: Clear Light Yellow Liquid
• Molecular weight: 162.06808