(3Z)-hex-3-en-1-yl (2E)-but-2-enoate

• ChemBase ID: 147453
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: CC/C=C\CCOC(=O)/C=C/C
• Canonical SMILES: CC/C=C\CCOC(=O)/C=C/C
• InChI: InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4-6,8H,3,7,9H2,1-2H3/b6-5-,8-4+
• InChIKey: KITGYVIOYOCIIE-QNMAEOQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-hex-3-en-1-yl (2E)-but-2-enoate
• IUPAC Traditional name: (3Z)-hex-3-en-1-yl (2E)-but-2-enoate
• Synonyms: cis-3-Hexenyl crotonate; 丁烯酸顺-3-己烯酯

Database IDs

• CAS Number: 65405-80-3
• EC Number: 265-746-3
• MDL Number: MFCD00059903
• PubChem SID: 162241641; 24901958
• PubChem CID: 16220110
• FEMA ID: 3982
• Flavis Number: 9.566

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1499243
• LogD (pH = 7.4): 3.1499243
• Log P: 3.1499243
• Molar Refractivity: 51.9262 cm^3
• Polarizability: 19.430418 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 107 °C/25 mmHg(lit.)
• Flash Point: 201.2 °F; 94 °C
• Density: 0.91 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.455(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%
• Contains: 500 ppm DL-α-tocopherol as stabilizer
• Linear Formula: CH3CH=CHCO2CH2CH2CH=CHC2H5

DETAILS

Sigma Aldrich - W398209

Packaging
1 sample in glass bottle