oct-1-en-4-ol

• ChemBase ID: 112038
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: CCCCC(O)CC=C
• Canonical SMILES: CCCCC(CC=C)O
• InChI: InChI=1S/C8H16O/c1-3-5-7-8(9)6-4-2/h4,8-9H,2-3,5-7H2,1H3
• InChIKey: UZGCMRVEDHLBGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oct-1-en-4-ol
• IUPAC Traditional name: oct-1-en-4-ol
• Synonyms: 1-OCTEN-4-OL; Allyl n-butyl carbinol; 1-Octen-4-ol; 1-辛烯-4-醇

Database IDs

• CAS Number: 40575-42-6
• MDL Number: MFCD00021943
• PubChem SID: 162097331
• PubChem CID: 142471

CALCULATED PROPERTIES

• Acid pKa: 18.444736
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3295686
• LogD (pH = 7.4): 2.3295686
• Log P: 2.3295686
• Molar Refractivity: 40.3238 cm^3
• Polarizability: 15.855958 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.83

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 05222275

MP Biomedicals Rare Chemical collection