hexa-1,5-diene-3,4-diol

• ChemBase ID: 145714
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C=CC(C(C=C)O)O
• Canonical SMILES: C=CC(C(C=C)O)O
• InChI: InChI=1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-8H,1-2H2
• InChIKey: KUQWZSZYIQGTHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexa-1,5-diene-3,4-diol
• IUPAC Traditional name: 1,5-hexadiene,3,4-dihydroxy-
• Synonyms: 1,5-Hexadiene-3,4-diol, mixture of (±) and meso; 1,5-己二烯-3,4-二醇，外消旋体和内消旋体的混合物

Database IDs

• CAS Number: 1069-23-4
• EC Number: 213-955-5
• MDL Number: MFCD00081129
• PubChem SID: 162239917; 24863444
• PubChem CID: 14042

CALCULATED PROPERTIES

• Acid pKa: 13.498179
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3733547
• LogD (pH = 7.4): 0.37335435
• Log P: 0.3733547
• Molar Refractivity: 32.2194 cm^3
• Polarizability: 12.537006 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 14-16 °C(lit.)
• Boiling Point: 125 °C/45 mmHg(lit.)
• Flash Point: 199.4 °F; 93 °C
• Density: 1.02 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.479(lit.)

Safety Information

• RTECS: MM2100000
• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25
• Safety Statements: 26-28-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311 + H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: H2C=CHCH(OH)CH(OH)CH=CH2

DETAILS

Sigma Aldrich - 376442

Packaging
5 g in glass bottle