oct-2-enoic acid

• ChemBase ID: 110811
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: CCCCC/C=C/C(=O)O
• Canonical SMILES: CCCCC/C=C/C(=O)O
• InChI: InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
• InChIKey: CWMPPVPFLSZGCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oct-2-enoic acid; (2E)-oct-2-enoic acid
• IUPAC Traditional name: 2-octenoic acid; trans-2-octenoic acid
• Synonyms: 2-Octenoic acid; 2-OCTENOIC ACID; trans-2-Octenoic acid; 2-辛烯酸; 反式-2-辛烯酸

Database IDs

• CAS Number: 1871-67-6
• EC Number: 217-491-4
• MDL Number: MFCD00002706
• Beilstein Number: 1721115
• PubChem SID: 162096023; 24898011
• PubChem CID: 5282714
• FEMA ID: 3957
• Flavis Number: 8.114

CALCULATED PROPERTIES

• Acid pKa: 5.252182
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2557034
• LogD (pH = 7.4): 0.56463134
• Log P: 2.697857
• Molar Refractivity: 41.3689 cm^3
• Polarizability: 15.733859 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 5-6 °C(lit.)
• Boiling Point: 101-102°C/5mm; 154 °C/22 mmHg(lit.)
• Flash Point: 113 °C; 140°C(284°F); 235.4 °F
• Density: 0.942; 0.944 g/mL at 25 °C(lit.)
• Refractive Index: 1.4588; n20/D 1.4588(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 85%; 94%
• Grade: technical grade
• Description: Natural occurrence: strawberry, capsicum frutescens, chicken fat, boiled mutten1; predominantly trans
• Linear Formula: CH3(CH2)4CH=CHCO2H

DETAILS

MP Biomedicals - 05216450

MP Biomedicals Rare Chemical collection

Sigma Aldrich - O5209

Packaging
5, 25 g in glass bottle

Sigma Aldrich - W395701

Application
Possible uses: lamb, mutton, goat, ripe cheeses, shell fish, meaty chicken.1
Biochem/physiol Actions
Odor at 5.0%: waxy and fatty, mutton gamey; chicken (white meat and skin) notes; dairy (creamy and cheesy) nuances.1
Taste at 25 ppm: waxy and fatty, gamey mutton and lamb-like; chicken and dairy cheese nuances.1