3-ethyl-2,2-dimethylpentan-3-ol

• ChemBase ID: 149107
• Molecular Formular: C9H20O
• Molecular Mass: 144.2545
• Monoisotopic Mass: 144.15141526
• SMILES: CCC(CC)(C(C)(C)C)O
• Canonical SMILES: CCC(C(C)(C)C)(CC)O
• InChI: InChI=1S/C9H20O/c1-6-9(10,7-2)8(3,4)5/h10H,6-7H2,1-5H3
• InChIKey: CFWIFHZJKFFDFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2,2-dimethylpentan-3-ol
• IUPAC Traditional name: 3-ethyl-2,2-dimethylpentan-3-ol
• Synonyms: 3-Ethyl-2,2-dimethyl-3-pentanol; 3-乙基-2,2-二甲基-3-戊醇

Database IDs

• CAS Number: 66793-96-2
• MDL Number: MFCD00075274
• PubChem SID: 24861196; 162243275
• PubChem CID: 3351014

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.845923
• LogD (pH = 7.4): 2.8459234
• Log P: 2.8459234
• Molar Refractivity: 44.5086 cm^3
• Polarizability: 17.937511 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -19 °C(lit.)
• Boiling Point: 174 °C(lit.)
• Flash Point: 129.2 °F; 54 °C
• Density: 0.852 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.442(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: 98%
• Linear Formula: (CH3)3CC(C2H5)2OH

DETAILS

Sigma Aldrich - 343749

Packaging
1 g in glass bottle