(2S)-but-3-yn-2-ol

• ChemBase ID: 78003
• Molecular Formular: C4H6O
• Molecular Mass: 70.08984
• Monoisotopic Mass: 70.04186481
• SMILES: O[C@H](C#C)C
• Canonical SMILES: C[C@@H](C#C)O
• InChI: InChI=1S/C4H6O/c1-3-4(2)5/h1,4-5H,2H3/t4-/m0/s1
• InChIKey: GKPOMITUDGXOSB-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-but-3-yn-2-ol
• IUPAC Traditional name: (2S)-but-3-yn-2-ol
• Synonyms: (S)-(-)-3-Butyn-2-ol; (3R)-(+)-3-Hydroxybut-1-yne; (2R)-(+)-But-3-yn-2-ol; (S)-(-)-3-丁炔-2-醇

Database IDs

• CAS Number: 42969-65-3; 2914-69-4
• MDL Number: MFCD00190166
• Beilstein Number: 4652597
• PubChem SID: 24870127; 162042839
• PubChem CID: 6995470

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; 108-111 °C(lit.); 108-111°C
• Flash Point: 26 °C; 26°C; 28°C(82°F); 78.8 °F
• Density: 0.883 g/mL at 20 °C(lit.); 0.89; 0.891
• Refractive Index: 1.4260; n20/D 1.426(lit.)
• Optical Rotation: [α]22/D -45°, neat; -47 (neat)

Safety Information

• Storage Warning: Very Toxic/Flammable/Keep Cold
• European Hazard Symbols: Flammable (F); Toxic (T); Highly 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; 11-26/27/28-36/38
• Safety Statements: 16-26-36/37/39-45; 20-23-26-27-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H300-H310-H315-H317-H319-H330; H300-H310-H315-H319-H335-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P260-P264-P280-P284-P301 + P310-P302 + P350
• 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: 97%; 99%
• Linear Formula: HC≡CCH(OH)CH3

DETAILS

Sigma Aldrich - 464007

Application
Used in a ruthenium-catalyzed polymerization providing helical polyacetylenes.1
Packaging
1, 5 g in glass bottle