ethyl (2E,4E)-hexa-2,4-dienoate

• ChemBase ID: 90526
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: O(C(=O)/C=C/C=C/C)CC
• Canonical SMILES: CCOC(=O)/C=C/C=C/C
• InChI: InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3
• InChIKey: OZZYKXXGCOLLLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E,4E)-hexa-2,4-dienoate; ethyl hexa-2,4-dienoate
• IUPAC Traditional name: ethyl (2E,4E)-hexa-2,4-dienoate; ethyl hexa-2,4-dienoate
• Synonyms: Ethyl 2,4-hexadienoate; Sorbic acid ethyl ester; Ethyl sorbate; ETHYL HEXADIENOATE; Ethyl trans,trans-2,4-hexadienoate; Ethyl sorbate; 反,反-2,4-己二烯酸乙酯; 山梨酸乙酯

Database IDs

• CAS Number: 2396-84-1
• EC Number: 219-258-2
• MDL Number: MFCD00009296
• Beilstein Number: 1362941
• PubChem SID: 24850378; 162077323; 24901106
• PubChem CID: 1550470
• FEMA ID: 2459
• Council of Europe Number: 635
• Flavis Number: 9.194

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1828332
• LogD (pH = 7.4): 2.1828332
• Log P: 2.1828332
• Molar Refractivity: 42.8012 cm^3
• Polarizability: 15.744822 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 195-196°C; 196°C; 82-83 °C/13 mmHg(lit.)
• Flash Point: 156.2 °F; 69 °C; 69°C; 69°C(156°F)
• Density: 0.948; 0.956; 0.956 g/mL at 25 °C(lit.)
• Refractive Index: 1.4950; n20/D 1.494(lit.)
• Organoleptic: fruity; ethereal

Safety Information

• Storage Warning: Irritant
• RTECS: WG2143000
• German water hazard class: 2
• TSCA Listed: 是
• 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; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 98%
• Grade: Kosher; NI
• Linear Formula: CH3CH=CHCH=CHCO2C2H5

DETAILS

MP Biomedicals - 05208178

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W245909

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

Sigma Aldrich - 177687

Packaging
25 g in glass bottle