ethyl (2E)-dec-2-enoate

• ChemBase ID: 145004
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: CCCCCCC/C=C/C(=O)OCC
• Canonical SMILES: CCCCCCC/C=C/C(=O)OCC
• InChI: InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h10-11H,3-9H2,1-2H3/b11-10+
• InChIKey: GNJARWZWODMTDR-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-dec-2-enoate
• IUPAC Traditional name: ethyl (2E)-dec-2-enoate
• Synonyms: trans-2-Decenoic acid ethyl ester; Ethyl trans-2-decenoate; 反式-2-癸烯酸乙酯

Database IDs

• CAS Number: 7367-88-6
• EC Number: 230-918-9
• MDL Number: MFCD00015299
• Beilstein Number: 1704867
• PubChem SID: 162239214; 24878183; 24901824
• PubChem CID: 5463904
• FEMA ID: 3641
• Council of Europe Number: 10577
• Flavis Number: 9.283

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3230295
• LogD (pH = 7.4): 4.3230295
• Log P: 4.3230295
• Molar Refractivity: 60.0886 cm^3
• Polarizability: 23.35703 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 251 °C(lit.); 251°C
• Flash Point: 110°C(230°F); 195.8 °F; 91 °C
• Density: 0.88 g/mL at 25 °C(lit.); 0.880
• Refractive Index: 1.4460; n20/D 1.445(lit.)
• Organoleptic: fatty; waxy

Safety Information

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

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%; 97%
• Grade: Halal; Kosher
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: CH3(CH2)6CH=CHCO2C2H5

DETAILS

Sigma Aldrich - W364118

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

Sigma Aldrich - 536946

Packaging
5 mL in glass bottle