2,3-dimethylpentan-3-ol

• ChemBase ID: 110695
• Molecular Formular: C7H16O
• Molecular Mass: 116.20134
• Monoisotopic Mass: 116.12011513
• SMILES: CCC(C)(O)C(C)C
• Canonical SMILES: CCC(C(C)C)(O)C
• InChI: InChI=1S/C7H16O/c1-5-7(4,8)6(2)3/h6,8H,5H2,1-4H3
• InChIKey: RFZHJHSNHYIRNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethylpentan-3-ol
• IUPAC Traditional name: 2,3-dimethyl-3-pentanol
• Synonyms: 2,3-Dimethyl-3-pentanol; 3,4-DIMETHYL-3-PENTANOL; 2,3-二甲基-3-戊醇

Database IDs

• CAS Number: 595-41-5
• EC Number: 209-866-6
• MDL Number: MFCD00004477
• PubChem SID: 24847375; 162096038
• PubChem CID: 11685

CALCULATED PROPERTIES

• Acid pKa: 19.556023
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9454
• LogD (pH = 7.4): 1.9454002
• Log P: 1.9454002
• Molar Refractivity: 35.5865 cm^3
• Polarizability: 14.24668 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140 °C(lit.)
• Flash Point: 105.8 °F; 41 °C
• Density: 0.833 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.428(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: 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
• RID/ADR: UN 1987 3/PG 3

Product Information

• Purity: 99%
• Linear Formula: C2H5C(CH3)(OH)CH(CH3)2

DETAILS

MP Biomedicals - 05215955

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 118486

Packaging
10 g in glass bottle