(3S)-oct-1-en-3-ol

• ChemBase ID: 2730
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: CCCCC[C@H](O)C=C
• Canonical SMILES: CCCCC[C@@H](C=C)O
• InChI: InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m1/s1
• InChIKey: VSMOENVRRABVKN-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-oct-1-en-3-ol
• IUPAC Traditional name: oct-1-en-3S-ol
• Synonyms: 1-Octen-3-Ol; (S)-Matsutake alcohol; (S)-1-Octen-3-ol; (S)-松茸醇; (S)-1-辛烯-3-醇

Database IDs

• CAS Number: 24587-53-9
• MDL Number: MFCD04972323
• PubChem SID: 24865331; 160966179; 46505658
• PubChem CID: 2724898

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.48764
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4854763
• LogD (pH = 7.4): 2.4854763
• Log P: 2.4854763
• Molar Refractivity: 40.1698 cm^3
• Polarizability: 15.855958 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.43
• LOG S: -1.99
• Solubility (Water): 1.31e+00 g/l

PROPERTIES

Physical Property

• Flash Point: 154.4 °F; 68 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95% (sum of enantiomers, GC)
• Optical Purity: enantiomeric ratio: ≥99:1 (GC)
• Empirical Formula (Hill Notation): C8H16O

DETAILS

DrugBank - DB03025

Drug information: experimental

Sigma Aldrich - 40577

Packaging
1 g in glass bottle