oct-3-yn-1-ol

• ChemBase ID: 89886
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: OCCC#CCCCC
• Canonical SMILES: CCCCC#CCCO
• InChI: InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h9H,2-4,7-8H2,1H3
• InChIKey: LRZGRGVRZSDRTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14916-80-4
• EC Number: 238-986-1
• MDL Number: MFCD00039552
• Beilstein Number: 1739950
• PubChem SID: 162076741; 24878825
• PubChem CID: 84694

CALCULATED PROPERTIES

• Acid pKa: 16.1264
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1683033
• LogD (pH = 7.4): 2.1683033
• Log P: 2.1683033
• Molar Refractivity: 39.9003 cm^3
• Polarizability: 14.989166 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 86-88°C/9mm
• Flash Point: >110°C(230°F)
• Density: 0.880 g/mL at 25 °C(lit.); 0.883
• Refractive Index: 1.4540; n20/D 1.4569(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%; 97%
• Linear Formula: CH3(CH2)3C≡CCH2CH2OH

DETAILS

MP Biomedicals - 05217306

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 545430

Packaging
5 g in glass bottle