1-methoxy-4-(propan-2-yl)benzene

• ChemBase ID: 91025
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: O(c1ccc(cc1)C(C)C)C
• Canonical SMILES: COc1ccc(cc1)C(C)C
• InChI: InChI=1S/C10H14O/c1-8(2)9-4-6-10(11-3)7-5-9/h4-8H,1-3H3
• InChIKey: JULZQKLZSNOEEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-4-(propan-2-yl)benzene
• IUPAC Traditional name: 1-isopropyl-4-methoxybenzene
• Synonyms: 2-(4-Methoxyphenyl)propane; 1-Methoxy-4-(prop-2-yl)benzene; 4-Isopropylphenyl methyl ether; 4-Methoxycumene; 4-Isopropylanisole 98%; 2-(4'-Methoxyphenyl)propane; 4-Isopropylanisole; 1-Isopropyl-4-methoxybenzene; 4-甲氧基异丙苯; 4-异丙基苯甲醚

Database IDs

• CAS Number: 4132-48-3
• EC Number: 223-952-0
• MDL Number: MFCD00015033
• Beilstein Number: 2080269
• PubChem SID: 162077729; 24877618
• PubChem CID: 77783

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0605836
• LogD (pH = 7.4): 3.0605836
• Log P: 3.0605836
• Molar Refractivity: 46.712 cm^3
• Polarizability: 18.315336 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 210 °C(lit.); 212-213°C; 212-213°C
• Flash Point: 181.4 °F; 83 °C; 83°C; 83°C(181°F)
• Density: 0.935; 0.935 g/mL at 25 °C(lit.)
• Refractive Index: 1.5030; n20/D 1.504(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: (CH3)2CHC6H4OCH3

DETAILS

Sigma Aldrich - 528838

Packaging
25 g in glass bottle