oct-1-en-3-yl butanoate

• ChemBase ID: 145541
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: CCCCCC(C=C)OC(=O)CCC
• Canonical SMILES: CCCCCC(OC(=O)CCC)C=C
• InChI: InChI=1S/C12H22O2/c1-4-7-8-10-11(6-3)14-12(13)9-5-2/h6,11H,3-5,7-10H2,1-2H3
• InChIKey: LZWFXVJBIZIHCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oct-1-en-3-yl butanoate
• IUPAC Traditional name: oct-1-en-3-yl butanoate
• Synonyms: Butanoic acid 1-octen-3-yl ester; 1-Octen-3-yl butyrate; 丁酸1-辛烯-3-醇酯; 1-辛烯-3-丁酸酯

Database IDs

• CAS Number: 16491-54-6
• EC Number: 240-555-8
• MDL Number: MFCD00036582
• PubChem SID: 24901808; 162239746
• PubChem CID: 27892
• FEMA ID: 3612
• Flavis Number: 9.282

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0717063
• LogD (pH = 7.4): 4.0717063
• Log P: 4.0717063
• Molar Refractivity: 58.5492 cm^3
• Polarizability: 23.35703 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 225-229 °C(lit.)
• Flash Point: 208.4 °F; 98 °C
• Density: 0.87 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4295(lit.)
• Organoleptic: butter; musty; strawberry; fishy; vegetable; earthy; waxy; animal

Safety Information

• RTECS: ET7030000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: FCC

Pharmacology Properties

• Allergens: no known allergens, no known allergens

Product Information

• Purity: ≥97%
• Grade: Kosher
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Empirical Formula (Hill Notation): C12H22O2

DETAILS

Sigma Aldrich - W361208

Biochem/physiol Actions
Odor at 1.0%
Taste at 5 ppm
General description
Natural Occurrence: Passion fruit.
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in poly drum