1-methoxy-2-methylpent-1-en-3-one

• ChemBase ID: 142104
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: CCC(=O)/C(=C/OC)/C
• Canonical SMILES: CO/C=C(/C(=O)CC)\C
• InChI: InChI=1S/C7H12O2/c1-4-7(8)6(2)5-9-3/h5H,4H2,1-3H3
• InChIKey: AIFFWMXMBCHYFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-2-methylpent-1-en-3-one
• IUPAC Traditional name: 1-methoxy-2-methylpent-1-en-3-one
• Synonyms: (E)-1-Methoxy-2-methylpent-1-en-3-one; (1E)-1-Methoxy-2-methyl-1-penten-3-one; (E)-1-甲氧基-2-甲基戊-1-烯-3-酮; (1E)-1-甲氧基-2-甲基-1-戊烯-3-酮

Database IDs

• CAS Number: 56279-35-7
• MDL Number: MFCD06798086
• PubChem SID: 24882661; 162236335
• PubChem CID: 12532648

CALCULATED PROPERTIES

• Acid pKa: 19.843897
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4810741
• LogD (pH = 7.4): 1.4810741
• Log P: 1.4810741
• Molar Refractivity: 36.5554 cm^3
• Polarizability: 14.1462145 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62 °C/6 mmHg(lit.)
• Flash Point: 177.8 °F; 81 °C
• Density: 0.961 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4770(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Linear Formula: CH3OCH=C(CH3)COCH2CH3

DETAILS

Sigma Aldrich - 640719

Packaging
1 g in glass bottle