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

• ChemBase ID: 150337
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: CC/C=C\CCOC(=O)CC
• Canonical SMILES: CC/C=C\CCOC(=O)CC
• InChI: InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-
• InChIKey: LGTLDEUQCOJGFP-WAYWQWQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-hex-3-en-1-yl propanoate
• IUPAC Traditional name: (3Z)-hex-3-en-1-yl propanoate
• Synonyms: cis-3-Hexenyl propionate; (Z)-Hex-3-en-1-yl propionate; 顺式-3-己烯基丙酸酯

Database IDs

• CAS Number: 33467-74-2
• EC Number: 251-533-2
• MDL Number: MFCD00036534
• PubChem SID: 162244498; 24901943
• PubChem CID: 5365049
• FEMA ID: 3933
• Flavis Number: 9.564

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4741988
• LogD (pH = 7.4): 2.4741988
• Log P: 2.4741988
• Molar Refractivity: 46.2319 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: 83 °C/17 mmHg(lit.)
• Flash Point: 149 °F; 65 °C
• Density: 0.887 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.43(lit.)

Safety Information

• RTECS: MP8645100
• 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

Product Information

• Purity: >97%; 95+%
• Grade: Kosher
• Empirical Formula (Hill Notation): C9H16O2

DETAILS

Sigma Aldrich - W393304

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