2-methylhexan-2-ol

• ChemBase ID: 107378
• Molecular Formular: C7H16O
• Molecular Mass: 116.20134
• Monoisotopic Mass: 116.12011513
• SMILES: CCCCC(C)(C)O
• Canonical SMILES: CCCCC(O)(C)C
• InChI: InChI=1S/C7H16O/c1-4-5-6-7(2,3)8/h8H,4-6H2,1-3H3
• InChIKey: KRIMXCDMVRMCTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylhexan-2-ol
• IUPAC Traditional name: 2-methyl-2-hexanol
• Synonyms: 2-Methyl-2-hexanol; 2-METHYL-2-HEXANOL; 2-甲基-2-己醇

Database IDs

• CAS Number: 625-23-0
• EC Number: 210-881-5
• MDL Number: MFCD00004486
• PubChem SID: 162095072; 24847038
• PubChem CID: 12240

CALCULATED PROPERTIES

• Acid pKa: 18.53078
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9470422
• LogD (pH = 7.4): 1.9470423
• Log P: 1.9470423
• Molar Refractivity: 35.7929 cm^3
• Polarizability: 14.24668 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 141-142 °C(lit.)
• Flash Point: 105.8 °F; 41 °C
• Density: 0.812 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.417(lit.)

Safety Information

• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• 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: 97%
• Linear Formula: CH3(CH2)3C(CH3)2OH

DETAILS

MP Biomedicals - 05203481

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 111600

Packaging
10 g in glass bottle