oct-7-enoic acid

• ChemBase ID: 143041
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C=CCCCCCC(=O)O
• Canonical SMILES: C=CCCCCCC(=O)O
• InChI: InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h2H,1,3-7H2,(H,9,10)
• InChIKey: OZYYQTRHHXLTKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oct-7-enoic acid
• IUPAC Traditional name: 7-octenoic acid
• Synonyms: 7-Octenoic acid; 7-辛烯酸

Database IDs

• CAS Number: 18719-24-9
• MDL Number: MFCD02258724
• PubChem SID: 162237265
• PubChem CID: 543977

CALCULATED PROPERTIES

• Acid pKa: 5.1125016
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.859723
• LogD (pH = 7.4): 0.13050401
• Log P: 2.3960454
• Molar Refractivity: 40.3197 cm^3
• Polarizability: 15.733859 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 0.925 g/mL at 25 °C
• Refractive Index: n20/D 1.442
• pH: 4

Safety Information

• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 22-34-41-50
• Safety Statements: 26-36/37/39-45-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310
• RID/ADR: UN 3265 8/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H14O2

DETAILS

Sigma Aldrich - 715751

Packaging
1 g in glass bottle