ethyl (2E,4Z)-deca-2,4-dienoate

• ChemBase ID: 148135
• Molecular Formular: C12H20O2
• Molecular Mass: 196.286
• Monoisotopic Mass: 196.14632988
• SMILES: CCCCC/C=C\C=C\C(=O)OCC
• Canonical SMILES: CCCCC/C=C\C=C\C(=O)OCC
• InChI: InChI=1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-11H,3-7H2,1-2H3/b9-8-,11-10+
• InChIKey: OPCRGEVPIBLWAY-QNRZBPGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E,4Z)-deca-2,4-dienoate
• IUPAC Traditional name: ethyl (2E,4Z)-2,4-decadienoate
• Synonyms: Ethyl 2-trans-4-cis-decadienoate; 2,4-癸二烯酸乙酯

Database IDs

• CAS Number: 3025-30-7
• EC Number: 221-178-8
• MDL Number: MFCD00082225
• Beilstein Number: 1724176
• PubChem SID: 24901489; 24872975; 162242312; 24901490
• PubChem CID: 5281162
• FEMA ID: 3148
• Council of Europe Number: 10574
• Flavis Number: 9.26

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.961108
• LogD (pH = 7.4): 3.961108
• Log P: 3.961108
• Molar Refractivity: 61.2052 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: 70-72 °C/0.05 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.905 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.486(lit.); n20/D 1.487
• Organoleptic: apple; creamy; wine-like; waxy; apple; wine-like; fatty; green

Safety Information

• RTECS: HD3510900
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3082
• German water hazard class: 1
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 38-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥80%; ≥85% 2E,4Z-isomer basis (GC); ≥95%; ≥97.0% (sum of isomers, GC)
• Grade: FG; Halal; Kosher; natural; NI; technical
• Contains: 0.10% contains synthetic alpha tocopherol
• Linear Formula: CH3(CH2)4CH=CHCH=CHCO2C2H5

DETAILS

Sigma Aldrich - 49546

Packaging
25 g in glass bottle

Sigma Aldrich - W314811

Biochem/physiol Actions
Taste at 5 ppm
General description
Natural Occurrence: Apple, pear, grape, pear brandy and quince.
Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

Sigma Aldrich - W314803

Biochem/physiol Actions
Taste at 5 ppm
Other Notes
Natural occurrence: Apple, pear, grape, pear brandy and quince.