ethyl (2E)-oct-2-enoate

• ChemBase ID: 136700
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: CCCCC/C=C/C(=O)OCC
• Canonical SMILES: CCCCC/C=C/C(=O)OCC
• InChI: InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h8-9H,3-7H2,1-2H3/b9-8+
• InChIKey: AISZSTYLOVXFII-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-oct-2-enoate
• IUPAC Traditional name: ethyl (2E)-oct-2-enoate
• Synonyms: trans-2-Octenoic acid ethyl ester; Ethyl-trans-2-octenoate; Ethyl trans-2-octenoate; 反式-2-辛烯酸乙酯

Database IDs

• CAS Number: 7367-82-0
• EC Number: 230-913-1
• MDL Number: MFCD00015287
• Beilstein Number: 1702980
• PubChem SID: 24878179; 162230970; 24901825
• PubChem CID: 5364399
• FEMA ID: 3643
• Council of Europe Number: 10617
• Flavis Number: 9.285

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4338923
• LogD (pH = 7.4): 3.4338923
• Log P: 3.4338923
• Molar Refractivity: 50.8866 cm^3
• Polarizability: 19.670214 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110°C/10mm; 222 °C(lit.)
• Flash Point: 208.4 °F; 91°C(195°F); 98 °C
• Density: 0.880; 0.883 g/mL at 25 °C(lit.)
• Refractive Index: 1.4410; n20/D 1.4410(lit.)
• Organoleptic: fruity; fatty; green

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 96%; 97%
• Grade: FG; Halal; Kosher
• Linear Formula: CH3(CH2)4CH=CHCO2C2H5

DETAILS

Sigma Aldrich - W364304

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in aluminum bottle