2-methylhexan-3-ol

• ChemBase ID: 107383
• Molecular Formular: C7H16O
• Molecular Mass: 116.20134
• Monoisotopic Mass: 116.12011513
• SMILES: CCCC(O)C(C)C
• Canonical SMILES: CCCC(C(C)C)O
• InChI: InChI=1S/C7H16O/c1-4-5-7(8)6(2)3/h6-8H,4-5H2,1-3H3
• InChIKey: RGRUUTLDBCWYBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylhexan-3-ol
• IUPAC Traditional name: 2-methyl-3-hexanol
• Synonyms: 2-METHYL-3-HEXANOL; 2-Methyl-3-hexanol; 2-甲基-3-己醇

Database IDs

• CAS Number: 617-29-8
• EC Number: 210-508-6
• MDL Number: MFCD00004577
• PubChem SID: 162093208; 24896962
• PubChem CID: 12040

CALCULATED PROPERTIES

• Acid pKa: 18.904158
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1093922
• LogD (pH = 7.4): 2.1093922
• Log P: 2.1093922
• Molar Refractivity: 35.5493 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: 141-143 °C/765 mmHg(lit.)
• Flash Point: 105.8 °F; 41 °C
• Density: 0.821 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.421(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10; R:36/37/38
• Safety Statements: S:20-25-26-37/39
• 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: 98%
• Linear Formula: CH3CH2CH2CH(OH)CH(CH3)2

DETAILS

MP Biomedicals - 05203500

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M49836

Packaging
25 g in glass bottle