but-3-yn-2-ol

• ChemBase ID: 10406
• Molecular Formular: C4H6O
• Molecular Mass: 70.08984
• Monoisotopic Mass: 70.04186481
• SMILES: C(#C)C(C)O
• Canonical SMILES: CC(C#C)O
• InChI: InChI=1S/C4H6O/c1-3-4(2)5/h1,4-5H,2H3
• InChIKey: GKPOMITUDGXOSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-3-yn-2-ol
• IUPAC Traditional name: 3-butyn-2-ol
• Synonyms: 1-BUTYNE-3-OL, 55% IN WATER; 3-Butyn-2-ol; 3-Butyn-2-ol; 3-Hydroxybut-1-yne; But-3-yn-2-ol; Methyl ethynyl carbinol; 3-Hydroxy-1-butyne; ( )-3-Butyn-2-ol; 3-丁炔-2-醇; (+/-)-3-丁炔-2-醇

Database IDs

• CAS Number: 2028-63-9; 2028-63-9?
• EC Number: 217-978-1
• MDL Number: MFCD00004541
• Beilstein Number: 635722
• PubChem SID: 160973713; 24868376
• PubChem CID: 16239

CALCULATED PROPERTIES

• Acid pKa: 14.477873
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.126081
• LogD (pH = 7.4): 0.12608096
• Log P: 0.126081
• Molar Refractivity: 20.2603 cm^3
• Polarizability: 7.6195855 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108-109°C; 108-110°C; 66-67 °C/150 mmHg(lit.); 66-67°C/150mm
• Flash Point: 26 °C; 26°C; 28°C(82°F); 78.8 °F
• Density: 0.894; 0.894 g/mL at 25 °C(lit.)
• Refractive Index: 1.426; 1.4260; n20/D 1.426(lit.)
• Hydrophobicity(logP): 0.145

Safety Information

• Storage Warning: FLAMMABLE; Toxic/Flammable/Irritant
• RTECS: ES0709800
• European Hazard Symbols: Toxic (T)
• UN Number: 2929; UN2929
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 10-24/25-36/37/38; 10-25-36/38
• Safety Statements: 20-23-26-27-36/37/39-45; 26-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H300-H315-H319; H300-H310-H315-H319-H335-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P264-P301 + P310-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 2929 6.1/PG 2

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: HC≡CCH(OH)CH3

DETAILS

MP Biomedicals - 05209502

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 447986

Packaging
25, 100 mL in glass bottle