hex-4-en-1-ol

• ChemBase ID: 147398
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: C/C=C/CCCO
• Canonical SMILES: C/C=C/CCCO
• InChI: InChI=1S/C6H12O/c1-2-3-4-5-6-7/h2-3,7H,4-6H2,1H3
• InChIKey: VTIODUHBZHNXFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-4-en-1-ol; (4E)-hex-4-en-1-ol
• IUPAC Traditional name: hex-4-en-1-ol; (4E)-hex-4-en-1-ol
• Synonyms: 4-Hexen-1-ol, predominantly trans; 4-Hexen-1-ol; 4-Hexen-1-ol, predominantly trans; 4-己烯-1-醇，主要为反式; 4-己烯-1-醇; 4-己烯-1-醇，主要为反式

Database IDs

• CAS Number: 928-92-7
• EC Number: 213-188-6
• MDL Number: MFCD00009713
• PubChem SID: 24854256; 24901701; 162241586
• PubChem CID: 641248
• FEMA ID: 3430
• Council of Europe Number: 2295

CALCULATED PROPERTIES

• Acid pKa: 16.961275
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3325377
• LogD (pH = 7.4): 1.3325377
• Log P: 1.3325377
• Molar Refractivity: 32.4535 cm^3
• Polarizability: 12.164464 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 159-160 °C; 159-160 °C(lit.)
• Flash Point: 141.8 °F; 61 °C
• Density: 0.851 g/mL at 25 °C; 0.851 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.439; n20/D 1.439(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96%; 97%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: CH3CH=CH(CH2)3OH

DETAILS

Sigma Aldrich - W343005

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

Sigma Aldrich - 237604

Packaging
5, 25 g in glass bottle