methyl oct-2-enoate

• ChemBase ID: 81814
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: O=C(/C=C/CCCCC)OC
• Canonical SMILES: CCCCC/C=C/C(=O)OC
• InChI: InChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h7-8H,3-6H2,1-2H3
• InChIKey: CJBQSBZJDJHMLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl oct-2-enoate; methyl (2E)-oct-2-enoate
• IUPAC Traditional name: methyl oct-2-enoate; methyl (2E)-oct-2-enoate
• Synonyms: methyl oct-2-enoate; Methyl trans-2-octenoate; trans-2-Octenoic acid methyl ester; 反式-2-辛烯酸甲酯; 反式-2-辛烯甲酯

Database IDs

• CAS Number: 7367-81-9
• EC Number: 230-912-6
• MDL Number: MFCD00036620
• PubChem SID: 24901854; 162068933
• PubChem CID: 5364532
• FEMA ID: 3712
• Council of Europe Number: 11800
• Flavis Number: 9.299

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0770843
• LogD (pH = 7.4): 3.0770843
• Log P: 3.0770843
• Molar Refractivity: 46.138 cm^3
• Polarizability: 17.827818 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70°C/4mm; 89-91 °C/9 mmHg(lit.)
• Flash Point: 181.4 °F; 79°C(174°F); 83 °C
• Density: 0.898 g/mL at 25 °C(lit.); 0.901
• Refractive Index: 1.4420; n20/D 1.442(lit.)
• Organoleptic: fruity; green

Safety Information

• 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)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96%; 90+%, remainder mainly cis-isomer
• Grade: Halal; Kosher; NI
• Linear Formula: CH3(CH2)4CH=CHCO2CH3

DETAILS

Sigma Aldrich - W371203

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in poly drum