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

• ChemBase ID: 149373
• Molecular Formular: C12H20O2
• Molecular Mass: 196.286
• Monoisotopic Mass: 196.14632988
• SMILES: CC/C=C\CCOC(=O)C/C=C\CC
• Canonical SMILES: CC/C=C\CCOC(=O)C/C=C\CC
• InChI: InChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5-8H,3-4,9-11H2,1-2H3/b7-5-,8-6-
• InChIKey: UZJQQWFHPLYECS-SFECMWDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-hex-3-en-1-yl (3Z)-hex-3-enoate
• IUPAC Traditional name: (3Z)-hex-3-en-1-yl (3Z)-hex-3-enoate
• Synonyms: cis-3-Hexenyl cis-3-hexenoate; 顺式-3-己烯酸顺式-3-己烯酯

Database IDs

• CAS Number: 61444-38-0
• EC Number: 262-797-3
• MDL Number: MFCD00036652
• PubChem SID: 162243540; 24901842
• PubChem CID: 6435882
• FEMA ID: 3689
• Flavis Number: 9.291

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4459832
• LogD (pH = 7.4): 3.4459832
• Log P: 3.4459832
• Molar Refractivity: 61.1515 cm^3
• Polarizability: 23.118528 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60 °C/0.5 mmHg(lit.)
• Flash Point: 208.4 °F; 98 °C
• Density: 0.907 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.452(lit.)
• Organoleptic: melon

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥94%
• Grade: Halal; Kosher
• Linear Formula: C2H5CH=CHCH2CO2CH2CH2CH=CHC2H5

DETAILS

Sigma Aldrich - W368903

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle