5-(prop-1-en-1-yl)-2H-1,3-benzodioxole

• ChemBase ID: 108103
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: C/C=C/c1ccc2OCOc2c1
• Canonical SMILES: C/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3
• InChIKey: VHVOLFRBFDOUSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(prop-1-en-1-yl)-2H-1,3-benzodioxole; 5-[(1E)-prop-1-en-1-yl]-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-prop-1-enyl-1,3-benzodioxole; izosafrol; isosafrole
• Synonyms: 1,2-Methylenedioxy-4-propenylbenzene; Isosafrol; ISOSAFROLE; 5-(1-propenyl)-1,3-benzodioxole3,4-methylenedioxyphenyl-1-propene; (E)-5-(prop-1-en-1-yl)benzo[d][1,3]dioxole; 1,2-亚甲基二氧-4-丙烯基苯; 异黄樟素（顺式和反式）

Database IDs

• CAS Number: 120-58-1
• EC Number: 204-410-2
• MDL Number: MFCD00005838
• Beilstein Number: 82640
• PubChem SID: 162094127; 24859803
• PubChem CID: 637796
• CHEMBL: 487603
• Chemspider ID: 21106329
• Wikipedia Title: Isosafrole

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7198164
• LogD (pH = 7.4): 2.7198164
• Log P: 2.7198164
• Molar Refractivity: 47.1847 cm^3
• Polarizability: 18.145624 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 8.2°C; 8.2 °C, trans; -21.5 °C, cis
• Boiling Point: 253°C; 253 °C, trans; 77–79 °C, cis @ 3.5 mmHg; 77-86 °C/3.5 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.12 g/mL at 25 °C(lit.); 1.120 g/ml; 1.1206 g/cm^3, trans; 1.1182 g/cm^3, cis
• Refractive Index: n20/D 1.573(lit.)

Safety Information

• RTECS: DA5950000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-38; R:22-58
• Safety Statements: 36; S:29-36/37/39-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 85%
• Grade: technical grade
• Empirical Formula (Hill Notation): C10H10O2

DETAILS

MP Biomedicals - 05206089

MP Biomedicals Rare Chemical collection

InterBioScreen - BB_NC-0744

Z/E isomer

Sigma Aldrich - 329606

Packaging
25, 100 mL in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 329606.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.