(3S)-oct-1-yn-3-ol

• ChemBase ID: 149204
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: CCCCC[C@@H](C#C)O
• Canonical SMILES: CCCCC[C@@H](C#C)O
• InChI: InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h2,8-9H,3,5-7H2,1H3/t8-/m1/s1
• InChIKey: VUGRNZHKYVHZSN-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-oct-1-yn-3-ol
• IUPAC Traditional name: (3S)-oct-1-yn-3-ol
• Synonyms: (S)-(-)-1-Octyn-3-ol; (S)-(-)-1-辛炔-3-醇

Database IDs

• CAS Number: 32556-71-1
• MDL Number: MFCD00191475
• Beilstein Number: 2037703
• PubChem SID: 24864554; 162243372
• PubChem CID: 2734534

CALCULATED PROPERTIES

• Acid pKa: 15.049079
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9823093
• LogD (pH = 7.4): 1.9823093
• Log P: 1.9823093
• Molar Refractivity: 38.5873 cm^3
• Polarizability: 14.989166 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100 °C/20 mmHg(lit.); 100°C/20mm
• Flash Point: 147.2 °F; 63°C(145°F); 64 °C
• Density: 0.864 g/mL at 25 °C(lit.); 0.866
• Refractive Index: 1.4420; n20/D 1.442(lit.)
• Optical Rotation: [α]20/D -6.5°, c = 2 in methylene chloride; -9.9 (neat)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22; 22
• Safety Statements: 27-36/37/39-45; 36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H227; H302-H312-H332
• GHS Precautionary statements: P210-P280-P301+P310-P321-P405-P501A; P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 98+%; 99%
• Optical Purity: ee: 98% (GLC)
• Linear Formula: CH3(CH2)4CH(OH)C≡CH

DETAILS

Sigma Aldrich - 393967

Packaging
1 g in glass bottle
Application
Key intermediate for the synthesis of prostaglandins.1,2,3