hexa-2,4-dien-1-yl acetate

• ChemBase ID: 110616
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: C/C=C/C=C/COC(=O)C
• Canonical SMILES: C/C=C/C=C/COC(=O)C
• InChI: InChI=1S/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3-6H,7H2,1-2H3
• InChIKey: PXVKYPFROMBALG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexa-2,4-dien-1-yl acetate; (2E,4E)-hexa-2,4-dien-1-yl acetate
• IUPAC Traditional name: 2,4-hexadien-1-ol, acetate
• Synonyms: 2,4-HEXADIENYLACETATE; Sorbyl acetate; trans,trans-2,4-Hexadienyl acetate; 反,反-2,4-己二烯乙酸酯; 反,反-2,4-己二烯醛醋酸酯; 反,反-2,4-己二烯醛醋酸酯

Database IDs

• CAS Number: 1516-17-2
• EC Number: 216-163-8
• MDL Number: MFCD00036521
• Beilstein Number: 1702607
• PubChem SID: 24878757; 24901982; 162105766
• PubChem CID: 5363491
• FEMA ID: 4132
• Flavis Number: 9.573

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5676489
• LogD (pH = 7.4): 1.5676489
• Log P: 1.5676489
• Molar Refractivity: 42.5676 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

• Solubility: alcohol: soluble; H2O: insoluble
• Boiling Point: 100°C/20mm; 192-193 °C(lit.)
• Flash Point: 181.4 °F; 71°C(159°F); 83 °C
• Density: 0.930; 0.939 g/mL at 25 °C(lit.)
• Refractive Index: 1.4767; n20/D 1.474(lit.)
• Organoleptic: pineapple; sweet; wine-like

Safety Information

• RTECS: AI0350000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318; H318-H227
• GHS Precautionary statements: P210-P280-P305+P351+P338-P310-P403+P235-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Grade: Kosher; NI
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: CH3(CH=CH)2CH2OC(O)CH3

DETAILS

MP Biomedicals - 05215726

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W413201

Packaging
1 sample in glass bottle
100 g in glass bottle

Sigma Aldrich - 547158

Packaging
25 g in glass bottle