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

• ChemBase ID: 149143
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: CC/C=C\CCOC(=O)c1ccccc1
• Canonical SMILES: CC/C=C\CCOC(=O)c1ccccc1
• InChI: InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3-
• InChIKey: BCOXBEHFBZOJJZ-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-hex-3-en-1-yl benzoate
• IUPAC Traditional name: (3Z)-hex-3-en-1-yl benzoate
• Synonyms: cis-3-Hexenyl benzoate; 顺式-3-己烯醇苯甲酸酯

Database IDs

• CAS Number: 25152-85-6
• EC Number: 246-669-4
• MDL Number: MFCD00036526
• PubChem SID: 24901841; 162243311
• PubChem CID: 5367706
• FEMA ID: 3688
• Council of Europe Number: 11778
• Flavis Number: 9.806

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8278375
• LogD (pH = 7.4): 3.8278375
• Log P: 3.8278375
• Molar Refractivity: 62.2755 cm^3
• Polarizability: 23.721754 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105 °C/1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.999 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.508(lit.)
• Organoleptic: woody; green; herbaceous

Safety Information

• RTECS: DH1442500
• 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

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%
• Grade: Kosher; NI
• Linear Formula: C6H5CO2CH2CH2CH=CHC2H5

DETAILS

Sigma Aldrich - W368806

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