methyl (6E)-3-oxooct-6-enoate

• ChemBase ID: 145215
• Molecular Formular: C9H14O3
• Molecular Mass: 170.20566
• Monoisotopic Mass: 170.09429431
• SMILES: C/C=C/CCC(=O)CC(=O)OC
• Canonical SMILES: C/C=C/CCC(=O)CC(=O)OC
• InChI: InChI=1S/C9H14O3/c1-3-4-5-6-8(10)7-9(11)12-2/h3-4H,5-7H2,1-2H3/b4-3+
• InChIKey: KEFBZRDCTCSBIN-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (6E)-3-oxooct-6-enoate
• IUPAC Traditional name: methyl (6E)-3-oxooct-6-enoate
• Synonyms: Methyl 3-oxo-6-octenoate, predominantly trans; 3-氧代-6-辛烯酸甲酯，主要为反式

Database IDs

• CAS Number: 110874-83-4
• MDL Number: MFCD00075300
• PubChem SID: 162239425; 24861259
• PubChem CID: 6278738

CALCULATED PROPERTIES

• Acid pKa: 10.844434
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0500538
• LogD (pH = 7.4): 2.0498998
• Log P: 1.8167225
• Molar Refractivity: 46.8545 cm^3
• Polarizability: 17.916956 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118 °C/15 mmHg(lit.)
• Flash Point: 105 °C; 221 °F
• Density: 0.991 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.451(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3CH=CHCH2CH2COCH2CO2CH3

DETAILS

Sigma Aldrich - 344540

Packaging
1 g in glass bottle