2,2-dimethylpentan-3-ol

• ChemBase ID: 110684
• Molecular Formular: C7H16O
• Molecular Mass: 116.20134
• Monoisotopic Mass: 116.12011513
• SMILES: CCC(O)C(C)(C)C
• Canonical SMILES: CCC(C(C)(C)C)O
• InChI: InChI=1S/C7H16O/c1-5-6(8)7(2,3)4/h6,8H,5H2,1-4H3
• InChIKey: HMSVXZJWPVIVIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3970-62-5
• EC Number: 223-592-4
• MDL Number: MFCD00004566
• Beilstein Number: 1731777
• PubChem SID: 162089341; 24893526
• PubChem CID: 19871

CALCULATED PROPERTIES

• Acid pKa: 19.246223
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0428243
• LogD (pH = 7.4): 2.0428243
• Log P: 2.0428243
• Molar Refractivity: 35.3464 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

• Melting Point: -5°C
• Boiling Point: 131-132°C; 132 °C(lit.)
• Flash Point: 100.4 °F; 38 °C; 38°C(100°F)
• Density: 0.825; 0.825 g/mL at 25 °C(lit.)
• Refractive Index: 1.4230; n20/D 1.423(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1987; UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-36/37/38
• Safety Statements: 16-26-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-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
• RID/ADR: UN 1987 3/PG 3

Product Information

• Purity: 97%
• Linear Formula: C2H5CH(OH)C(CH3)3

DETAILS

MP Biomedicals - 05215932

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D173622

Packaging
5 g in glass bottle