hexane-2,5-diol

• ChemBase ID: 110559
• Molecular Formular: C6H14O2
• Molecular Mass: 118.17416
• Monoisotopic Mass: 118.09937969
• SMILES: CC(O)CCC(C)O
• Canonical SMILES: CC(CCC(O)C)O
• InChI: InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3
• InChIKey: OHMBHFSEKCCCBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexane-2,5-diol
• IUPAC Traditional name: 2,5-hexanediol
• Synonyms: 2,5-Hexanediol, mixture of isomers; Hexane-2,5-diol; Additive Screening Solution 06/Fluka kit no 78374; 2,5-Hexanediol solution; 2,5-Hexanediol 3 M solution; 2,5-Hexylene glycol; 2,5-Hexanediol; 2,5-HEXANEDIOL; 2,5-己烷二醇, 异构体混合物; 2,5-二羟基己烷; 2,5-己二醇

Database IDs

• CAS Number: 2935-44-6
• EC Number: 220-910-3
• MDL Number: MFCD00004557
• Beilstein Number: 1719248
• PubChem SID: 162095996; 24895436; 24873406; 24874666
• PubChem CID: 18049

CALCULATED PROPERTIES

• Acid pKa: 15.358763
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.20179337
• LogD (pH = 7.4): 0.20179337
• Log P: 0.20179337
• Molar Refractivity: 32.9012 cm^3
• Polarizability: 13.0251875 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 216-218 °C(lit.); 216-218°C
• Flash Point: 101 °C; 101°C(215°F); 213.8 °F
• Density: 0.961; 0.961 g/mL at 25 °C(lit.)
• Refractive Index: 1.4470; n20/D 1.447(lit.); n20/D 1.448

Safety Information

• RTECS: MO2275000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; R:22-36/37/38
• Safety Statements: 26; 26-36; 26-36/37; S:25-26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 95+%; 98%; 99% (mixture of isomers)
• Grade: purum
• Linear Formula: CH3CH(OH)CH2CH2CH(OH)CH3

DETAILS

MP Biomedicals - 05215530

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H11904

Packaging
10, 50 g in poly bottle