(3Z)-hex-3-en-1-yl 2-phenylacetate

• ChemBase ID: 151310
• Molecular Formular: C14H18O2
• Molecular Mass: 218.29152
• Monoisotopic Mass: 218.13067982
• SMILES: CC/C=C\CCOC(=O)Cc1ccccc1
• Canonical SMILES: CC/C=C\CCOC(=O)Cc1ccccc1
• InChI: InChI=1S/C14H18O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h3-7,9-10H,2,8,11-12H2,1H3/b4-3-
• InChIKey: FJKFIIYSBXHBCT-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-hex-3-en-1-yl 2-phenylacetate
• IUPAC Traditional name: (3Z)-hex-3-en-1-yl 2-phenylacetate
• Synonyms: cis-3-Hexenyl phenylacetate; 顺式-3-己烯醇苯乙酸酯

Database IDs

• CAS Number: 42436-07-7
• EC Number: 255-826-6
• MDL Number: MFCD00036531
• PubChem SID: 162245466; 24901818
• PubChem CID: 5367698
• FEMA ID: 3633
• Council of Europe Number: 10682
• Flavis Number: 9.805

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.608003
• LogD (pH = 7.4): 3.608003
• Log P: 3.608003
• Molar Refractivity: 66.3269 cm^3
• Polarizability: 25.594038 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 292-297 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 0.992 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.502(lit.)
• Organoleptic: herbaceous; mossy; woody; sweet

Safety Information

• RTECS: CY1630000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%
• Grade: Halal; Kosher; NI
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: C6H5CH2CO2CH2CH2CH=CHC2H5

DETAILS

Sigma Aldrich - W363308

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