3-ethylpentan-3-ol

• ChemBase ID: 125376
• Molecular Formular: C7H16O
• Molecular Mass: 116.20134
• Monoisotopic Mass: 116.12011513
• SMILES: OC(CC)(CC)CC
• Canonical SMILES: CCC(CC)(CC)O
• InChI: InChI=1S/C7H16O/c1-4-7(8,5-2)6-3/h8H,4-6H2,1-3H3
• InChIKey: XKIRHOWVQWCYBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylpentan-3-ol
• IUPAC Traditional name: 3-ethyl-3-pentanol
• Synonyms: Triethylcarbinol; 1,1-Diethyl-1-propanol; 3-Ethyl-3-hydroxypentane; Triethylmethanol; 3-Ethylpentan-3-ol; 3-Ethyl-3-pentanol; 三乙基甲醇; 3-乙基-3-戊醇

Database IDs

• CAS Number: 597-49-9
• EC Number: 209-902-0
• MDL Number: MFCD00004484
• Beilstein Number: 1731643
• PubChem SID: 24845760; 162219726; 24847034
• PubChem CID: 11702
• Chemspider ID: 11210
• Wikipedia Title: 3-Ethylpentan-3-ol

CALCULATED PROPERTIES

• Acid pKa: 19.555763
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1029496
• LogD (pH = 7.4): 2.1029499
• Log P: 2.1029499
• Molar Refractivity: 35.6389 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

• Apperance: Clear liquid
• Melting Point: -13°C
• Boiling Point: 140-142 oC; 141 °C/743 mmHg(lit.); 143°C
• Flash Point: 100.4 °F; 38 °C; 40°C(104°F)
• Density: 0.82 g/cm^3; 0.824 g/mL at 25 °C(lit.); 0.846
• Refractive Index: 1.4300; n20/D 1.430; n20/D 1.430(lit.)
• Hydrophobicity(logP): 2.06

Safety Information

• RTECS: SA6780000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1987; UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-22-37/38-41
• Safety Statements: 26-39; R
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226; H226-H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-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: ≥97.0% (GC); 95%; 97%; 98%
• Grade: purum
• Linear Formula: (C2H5)3COH

DETAILS

Sigma Aldrich - 111570

Packaging
50 g in glass bottle