1-methoxy-4-propylbenzene

• ChemBase ID: 111209
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: CCCc1ccc(OC)cc1
• Canonical SMILES: CCCc1ccc(cc1)OC
• InChI: InChI=1S/C10H14O/c1-3-4-9-5-7-10(11-2)8-6-9/h5-8H,3-4H2,1-2H3
• InChIKey: KBHWKXNXTURZCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-4-propylbenzene
• IUPAC Traditional name: benzene, 1-methoxy-4-propyl-
• Synonyms: 4-n-PROPYLANISOLE; Dihydroanethole; p-Propyl anisole; 二氢大茴香脑; 对丙基茴香醚

Database IDs

• CAS Number: 104-45-0
• EC Number: 203-203-4
• MDL Number: MFCD00027121
• PubChem SID: 24901403; 162103213
• PubChem CID: 7702
• FEMA ID: 2930
• Council of Europe Number: 2026
• Flavis Number: 4.039

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2181332
• LogD (pH = 7.4): 3.2181332
• Log P: 3.2181332
• Molar Refractivity: 46.7644 cm^3
• Polarizability: 18.316021 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 215 °C(lit.)
• Flash Point: 194 °F; 90 °C
• Density: 0.941 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.504(lit.)
• Organoleptic: anise; herbaceous

Safety Information

• RTECS: BZ9450000
• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 2
• Risk Statements: 51/53
• Safety Statements: 61
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%
• Grade: FG; Halal; Kosher
• Linear Formula: CH3CH2CH2C6H4OCH3

DETAILS

MP Biomedicals - 05218169

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W293008

Packaging
Packaged in glass bottles