(3Z)-hex-3-en-1-yl hexanoate

• ChemBase ID: 110690
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: CCCCCC(=O)OCC/C=C\CC
• Canonical SMILES: CCCCCC(=O)OCC/C=C\CC
• InChI: InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5-
• InChIKey: RGACQXBDYBCJCY-ALCCZGGFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-hex-3-en-1-yl hexanoate
• IUPAC Traditional name: (3Z)-hex-3-en-1-yl hexanoate
• Synonyms: cis-3-Hexenyl hexanoate; cis-3-HEXENYLHEXANOATE; 己酸顺式-3-己烯酯

Database IDs

• CAS Number: 31501-11-8
• EC Number: 250-661-6
• MDL Number: MFCD00036552
• PubChem SID: 162105769; 24901525
• PubChem CID: 5352543
• FEMA ID: 3403
• Council of Europe Number: 11779
• Flavis Number: 9.271

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.807905
• LogD (pH = 7.4): 3.807905
• Log P: 3.807905
• Molar Refractivity: 60.0349 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: 115 °C/15 mmHg(lit.)
• Flash Point: 104 °C; 219.2 °F
• Density: 0.88 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.473(lit.)
• Organoleptic: apple; green; vegetable

Safety Information

• RTECS: MO8380000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%
• Grade: FG; Halal; Kosher; NI
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: CH3(CH2)4CO2CH2CH2CH=CHC2H5

DETAILS

MP Biomedicals - 05215939

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W340308

Application
Can be used to modify cis-3-Hexenyl acetate or as part of fruity-green topnote complexes in fragrance applications.
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in poly drum