hexa-1,5-dien-3-ol

• ChemBase ID: 111789
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: OC(CC=C)C=C
• Canonical SMILES: C=CCC(C=C)O
• InChI: InChI=1S/C6H10O/c1-3-5-6(7)4-2/h3-4,6-7H,1-2,5H2
• InChIKey: SZYLTIUVWARXOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexa-1,5-dien-3-ol
• IUPAC Traditional name: 1,5-hexadien-3-ol
• Synonyms: 1,5-HEXADIENE-3-OL; 1,5-Hexadien-3-ol; Allyl vinyl carbinol; 1,5-己二烯-3-醇; 1,5-己二烯醇

Database IDs

• CAS Number: 924-41-4
• EC Number: 213-102-7
• MDL Number: MFCD00008662
• Beilstein Number: 1719962
• PubChem SID: 162096635; 24847376
• PubChem CID: 79122

CALCULATED PROPERTIES

• Acid pKa: 17.571384
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2923509
• LogD (pH = 7.4): 1.2923509
• Log P: 1.2923509
• Molar Refractivity: 31.0119 cm^3
• Polarizability: 11.9286 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 133-134°C
• Flash Point: 29 °C; 29°C(84°F); 84.2 °F
• Density: 0.877; 0.878 g/mL at 25 °C(lit.)
• Refractive Index: 1.4480; n20/D 1.448(lit.)

Safety Information

• UN Number: 1987; UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 16-33-36/37/39; 23
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P261
• 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: 95%
• Linear Formula: H2C=CHCH2CH(OH)CH=CH2

DETAILS

MP Biomedicals - 05220993

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 118559

Packaging
10, 25 g in glass bottle