hex-5-en-1-ol

• ChemBase ID: 69321
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: C(CCCC=C)O
• Canonical SMILES: OCCCCC=C
• InChI: InChI=1S/C6H12O/c1-2-3-4-5-6-7/h2,7H,1,3-6H2
• InChIKey: UIZVMOZAXAMASY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-5-en-1-ol
• IUPAC Traditional name: hex-5-en-1-ol
• Synonyms: 5-Hexenol; 5-Hexen-1-ol; Hex-5-en-1-ol; 5-Hexen-1-ol; 6-Hydroxy-1-hexene; 5-己基-1-醇; 5-己烯-1-醇

Database IDs

• CAS Number: 821-41-0
• EC Number: 212-477-4
• MDL Number: MFCD00002981
• Beilstein Number: 1236458
• PubChem SID: 162035048; 24853795; 24877752
• PubChem CID: 69963
• FEMA ID: 4351

CALCULATED PROPERTIES

• Acid pKa: 16.918653
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3904712
• LogD (pH = 7.4): 1.3904713
• Log P: 1.3904713
• Molar Refractivity: 31.381 cm^3
• Polarizability: 12.164464 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <-20°C
• Boiling Point: 152-155°C; 152-155°C; 78-80 °C/25 mmHg(lit.)
• Flash Point: 116.6 °F; 47 °C; 47°C; 59°C(138°F)
• Density: 0.834; 0.834 g/mL at 25 °C(lit.); 0.842
• Refractive Index: 1.4360; n20/D 1.435; n20/D 1.435(lit.)

Safety Information

• Storage Warning: Flammable/Corrosive; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 1987; UN2924
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H314-H318-H226
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-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 1987 3/PG 3

Product Information

• Purity: ≥90% (GC); 95+%; 98%
• Grade: technical
• Linear Formula: HOCH2(CH2)3CH=CH2

DETAILS

MP Biomedicals - 05201566

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 230324

Application
Cyclization to a tetrahydropyran by phenylselenoetherification.1
Packaging
5, 25 g in glass bottle

Sigma Aldrich - W435100

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