3-ethylpent-1-yn-3-ol

• ChemBase ID: 107223
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: CCC(O)(CC)C#C
• Canonical SMILES: CCC(C#C)(CC)O
• InChI: InChI=1S/C7H12O/c1-4-7(8,5-2)6-3/h1,8H,5-6H2,2-3H3
• InChIKey: PUNRPAWKFTXZIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylpent-1-yn-3-ol
• IUPAC Traditional name: 1-pentyn-3-ol, 3-ethyl-
• Synonyms: DIETHYLETHYNYLCARBINOL; Diethyl ethynyl carbinol; 3-Ethylpent-1-yn-3-ol; (1-Ethyl-1-hydroxypropyl)acetylene; 3-Ethyl-1-pentyn-3-ol; (1-乙基-1-羟丙基)乙炔; 3-乙基-1-戊炔-3-醇

Database IDs

• CAS Number: 6285-06-9
• EC Number: 228-512-1
• MDL Number: MFCD00014392
• Beilstein Number: 1740944
• PubChem SID: 162094852
• PubChem CID: 22698

CALCULATED PROPERTIES

• Acid pKa: 16.341097
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4517025
• LogD (pH = 7.4): 1.4517025
• Log P: 1.4517025
• Molar Refractivity: 33.9465 cm^3
• Polarizability: 13.144973 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138-140 °C(lit.); 138-140°C
• Flash Point: 37 °C; 38°C(100°F); 98.6 °F
• Density: 0.872 g/mL at 20 °C(lit.); 0.873
• Refractive Index: 1.4380

Safety Information

• RTECS: SC4857000
• UN Number: 1987; UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 16
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• RID/ADR: UN 1987 3/PG 3

Product Information

• Purity: 98%; 98.0%
• Linear Formula: CH≡CC(OH)(CH2CH3)2

DETAILS

MP Biomedicals - 05202969

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 723800

Packaging
1, 5 g in glass bottle