3-methylpent-1-yn-3-ol

• ChemBase ID: 109676
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: CCC(C)(O)C#C
• Canonical SMILES: CC(C#C)(CC)O
• InChI: InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3
• InChIKey: QXLPXWSKPNOQLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpent-1-yn-3-ol
• IUPAC Traditional name: 3-methyl-1-pentyn-3-ol; methylpentynol
• Synonyms: 2-ETHYNYL-2-BUTANOL; Ethyl ethynyl methyl carbinol; Meparfynol; 3-Methyl-1-pentyn-3-ol; 催眠醇; 甲基乙基乙炔基甲醇; 3-甲基-1-戊炔-3-醇

Database IDs

• CAS Number: 77-75-8
• EC Number: 201-055-5
• MDL Number: MFCD00004479
• Beilstein Number: 969340
• PubChem SID: 162095179; 24848336; 24885845
• PubChem CID: 6494

CALCULATED PROPERTIES

• Acid pKa: 15.816071
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9291801
• LogD (pH = 7.4): 0.9291801
• Log P: 0.9291801
• Molar Refractivity: 29.4225 cm^3
• Polarizability: 11.301622 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 121°C; 121-122 °C(lit.)
• Flash Point: 28 °C; 82.4 °F
• Density: 0.866 g/ml; 0.866 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.431; n20/D 1.431(lit.)
• Vapor Pressure: 6.5 mmHg ( 20 °C)
• Vapor Density: 3 (vs air)

Safety Information

• RTECS: SC4900000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1986
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22; R:10
• Safety Statements: 23-36; S:9-16-29
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1986 3/PG 3

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: purum
• Linear Formula: CH≡CC(OH)(CH3)CH2CH3

DETAILS

MP Biomedicals - 05212157

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 137561

Packaging
100, 500 mL in glass bottle