hept-6-enoic acid

• ChemBase ID: 145753
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: C=CCCCCC(=O)O
• Canonical SMILES: C=CCCCCC(=O)O
• InChI: InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h2H,1,3-6H2,(H,8,9)
• InChIKey: RWNJOXUVHRXHSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hept-6-enoic acid
• IUPAC Traditional name: 6-heptenoic acid
• Synonyms: 6-Heptenoic acid; 6-庚酸; 6-庚烯酸

Database IDs

• CAS Number: 1119-60-4
• EC Number: 214-283-5
• MDL Number: MFCD00014382
• Beilstein Number: 1747265
• PubChem SID: 162239955; 24862039
• PubChem CID: 70705

CALCULATED PROPERTIES

• Acid pKa: 5.0570636
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3751556
• LogD (pH = 7.4): -0.36604345
• Log P: 1.9514768
• Molar Refractivity: 35.7187 cm^3
• Polarizability: 13.895591 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -6.5 °C(lit.); ca -6°C
• Boiling Point: 222-224 °C(lit.); 222-224°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 0.946; 0.946 g/mL at 25 °C(lit.)
• Refractive Index: 1.4390; n20/D 1.439(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-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 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%; 99%
• Linear Formula: CH2=CH(CH2)4COOH

DETAILS

Sigma Aldrich - 358940

Packaging
1, 5 mL in glass bottle