CAS 120-58-1: Isosafrole

Description: Isosafrole is an organic compound classified as a phenylpropene, which is a type of aromatic compound. It is characterized by its colorless to pale yellow liquid form and has a sweet, floral odor reminiscent of anise or licorice. Isosafrole is primarily derived from the essential oil of sassafras and is often used in the fragrance industry and as a flavoring agent. Its chemical structure features a methylene bridge connecting a vinyl group to a phenyl ring, contributing to its reactivity and potential applications. Isosafrole is also known for its role as a precursor in the synthesis of various compounds, including the illicit drug MDMA. It is important to note that isosafrole can be toxic and is subject to regulatory scrutiny due to its potential for misuse. Safety precautions should be taken when handling this substance, as it can cause skin and eye irritation, and inhalation of vapors may lead to respiratory issues.

Formula: C₁₀H₁₀O₂

InChI: InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3

InChI key: InChIKey=VHVOLFRBFDOUSH-UHFFFAOYSA-N

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

Synonyms:

• 1,2-Methylenedioxy-4-propenylbenzene
• 1,3-Benzodioxole, 5-(1-propen-1-yl)-
• 1,3-Benzodioxole, 5-(1-propenyl)-
• 3,4-(Methylenedioxy)-1-propenylbenzene
• 3,4-Methylenedioxy-1-propenyl benzene
• 4-Propenyl-1,2-methylenedioxybenzene
• 4-Propenylcatechol methylene ether
• 5-(1-Propen-1-yl)-1,3-benzodioxole
• 5-(1-Propenyl)-1,3-benzodioxole
• 5-(Prop-1-En-1-Yl)-1,3-Benzodioxole
• 5-(Propen-1-yl)-1,3-benzodioxole
• 5-Prop-1-enyl-1,3-benzodioxole
• 5-[(1E)-prop-1-en-1-yl]-1,3-benzodioxole
• 5-[(1Z)-prop-1-en-1-yl]-1,3-benzodioxole
• 6-(1-Propenyl)-1,3-benzodioxole
• Ai3-02068
• Benzene, 1,2-(methylenedioxy)-4-propenyl-
• Brn 0082640
• Ccris 353
• Hsdb 2862
• Isosafrole
• Izosafrol
• NSC 59192
• NSC 92436
• Nsc 4884
• RCRA waste no. U141
• RCRA waste number U141
• 5-19-01-00552 (Beilstein Handbook Reference)

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

CAS: 100-51-6 103-33-3 117-81-7 117-84-0 120-58-1121-14-2 130-15-4 131-11-3 132-64-9 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 94-59-7 98-86-2 98-95-3 99-35-4

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

EPA Method 8270 Appendix IX Mixture 1 with Phentermine 2000 µg/mL in Dichloromethane

CAS: 100-75-4 10595-95-6 106-50-3 109-06-8 120-58-1122-09-8 134-32-7 53-96-3 55-18-5 59-89-2 60-11-7 91-59-8 92-67-1 924-16-3 930-55-2 95-53-4 99-55-8

• Formula: C₆H₈N₂
• Color and Shape: Mixture
• Molecular weight: 108.14

EPA Method 8270 Appendix IX Mixture 1 Minus Phentermine 2000 µg/mL in Dichloromethane

CAS: 100-75-4 10595-95-6 106-50-3 109-06-8 120-58-1134-32-7 53-96-3 55-18-5 59-89-2 60-11-7 91-59-8 92-67-1 924-16-3 930-55-2 95-53-4 99-55-8

• Formula: C₆H₈N₂
• Color and Shape: Mixture
• Molecular weight: 108.14

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

CAS: 100-52-7 101-84-8 105-60-2 120-58-1123-91-1 130-15-4 140-57-8 143-50-0 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 94-59-7 95-94-3 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 10595-95-6 108-39-4 109-06-8 110-86-1 120-58-1122-39-4 134-32-7 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 94-59-7 95-53-4 95-94-3 98-86-2 99-35-4 99-55-8 99-65-0

• Color and Shape: Mixture