(4Z)-hex-4-en-1-ol

• ChemBase ID: 158471
• 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/b3-2-
• InChIKey: VTIODUHBZHNXFP-IHWYPQMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-hex-4-en-1-ol
• IUPAC Traditional name: (4Z)-hex-4-en-1-ol
• Synonyms: cis-4-Hexen-1-ol; (Z)-4-Hexen-1-ol; (4Z)-Hex-4-en-1-ol; cis-4-Hexen-1-ol; 顺-4-己烯-1-醇

Database IDs

• CAS Number: 928-91-6
• EC Number: 213-187-0
• MDL Number: MFCD00148974
• Beilstein Number: 1720136
• PubChem SID: 24845108; 162252607
• PubChem CID: 5365589

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: 158°C; 80 °C/30 mmHg(lit.)
• Flash Point: 37 °C; 65°C(149°F); 98.6 °F
• Density: 0.857; 0.857 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.443

Safety Information

• UN Number: 1993; UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: ≥95.0% (GC); 97%
• Empirical Formula (Hill Notation): C6H12O