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

• ChemBase ID: 150944
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: CC/C=C\CCOC=O
• Canonical SMILES: CC/C=C\CCOC=O
• InChI: InChI=1S/C7H12O2/c1-2-3-4-5-6-9-7-8/h3-4,7H,2,5-6H2,1H3/b4-3-
• InChIKey: XJHQVZQZUGLZLS-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-hex-3-en-1-yl formate
• IUPAC Traditional name: 3-hexen-1-ol, formate, (3Z)-
• Synonyms: cis-3-Hexenyl formate; 顺式-3-己烯醇甲酸酯

Database IDs

• CAS Number: 33467-73-1
• EC Number: 251-532-7
• MDL Number: MFCD00036490
• PubChem SID: 24901661; 162245103
• PubChem CID: 5365587
• FEMA ID: 3353
• Council of Europe Number: 2153
• Flavis Number: 9.24

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7249644
• LogD (pH = 7.4): 1.7249644
• Log P: 1.7249644
• Molar Refractivity: 37.1145 cm^3
• Polarizability: 14.1462145 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72 °C/40 mmHg(lit.)
• Flash Point: 113 °F; 45 °C
• Density: 0.91 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.426(lit.)
• Organoleptic: green; vegetable

Safety Information

• RTECS: MP8550000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3

Product Information

• Purity: ≥94%
• Grade: Kosher; NI
• Impurities: <5% cis-3-hexen-1-ol
• Linear Formula: HCO2CH2CH2CH=CHC2H5

DETAILS

Sigma Aldrich - W335304

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in steel drum