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

• ChemBase ID: 107360
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: C=CCc1ccc2OCOc2c1
• Canonical SMILES: C=CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2
• InChIKey: ZMQAAUBTXCXRIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(prop-2-en-1-yl)-2H-1,3-benzodioxole
• IUPAC Traditional name: sassafras
• Synonyms: 1-ALLYL-3,4-METHYLIDENEDIOXYBENZENE; 4-Allyl-1,2-methylenedioxybenzene; 5-Allyl-1,3-benzodioxole; 5-allylbenzo[d][1,3]dioxole; 3,4-methylenedioxyphenyl-2-propene; Safrole; Safrole; 4-烯丙基-1,2-亚甲基二氧基苯; 5-烯丙基-1,3-苯并二噁茂; 黄樟素

Database IDs

• CAS Number: 94-59-7
• EC Number: 202-345-4
• MDL Number: MFCD00005841
• Beilstein Number: 136380
• PubChem SID: 162093445; 24899851
• PubChem CID: 5144
• CHEMBL: 242273
• Chemspider ID: 13848731
• KEGG ID: C10490
• Wikipedia Title: Safrole

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.69505
• LogD (pH = 7.4): 2.69505
• Log P: 2.69505
• Molar Refractivity: 46.1122 cm^3
• Polarizability: 18.07042 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow
• Melting Point: 11°C; 11.2 °C(lit.); 11.2°C
• Boiling Point: 232-234 °C(lit.); 232–234 °C; 234.5°C
• Flash Point: 100 °C; 212 °F
• Density: 1.095 g/mL at 25 °C(lit.); 1.096 g/cm^3; 1.099 g/mL at 20 °C
• Refractive Index: n20/D 1.537(lit.); n20/D 1.538
• Vapor Pressure: 1 mmHg ( 63.8 °C)

Safety Information

• RTECS: CY2800000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-22-68; R:22-40-45-58
• Safety Statements: 53-45; S:45-53-61
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H341-H350
• GHS Precautionary statements: P201-P281-P308 + P313
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥96.0% (GC); ≥97%; 97%
• Grade: purum
• Empirical Formula (Hill Notation): C10H10O2

DETAILS

MP Biomedicals - 05203435

MP Biomedicals Rare Chemical collection

Sigma Aldrich - S9652

Biochem/physiol Actions
黄樟素是在黄樟根和槟榔嚼块中发现的天然基因毒性化合物。它是致肝癌物，并且黄樟素-DNA 加合物还见于槟榔消费者的口腔癌。黄樟素的代谢产物与 DNA 形成加合物，并且会诱导染色体畸变和姐妹染色单体交换。
Other Notes
黄樟油的主要成分

Sigma Aldrich - S208

Biochem/physiol Actions
Safrole is a naturally-occurring genotoxic compound found in Sassafras root and Areca (betel) quid. It is a hepatocarcinogen, and safrole-DNA adducts have also been seen in oral cancers of Areca users. Metabolites of safrole form adducts with DNA and induce chromasomal aberrations and sister chromatid exchanges.
Other Notes
Principal constituent of sassafras oil
Packaging
5 g in glass bottle

Sigma Aldrich - 84130

Biochem/physiol Actions
Safrole is a naturally-occurring genotoxic compound found in Sassafras root and Areca (betel) quid. It is a hepatocarcinogen, and safrole-DNA adducts have also been seen in oral cancers of Areca users. Metabolites of safrole form adducts with DNA and induce chromasomal aberrations and sister chromatid exchanges.
Other Notes
Principal constituent of sassafras oil
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