pent-1-yn-3-ol

• ChemBase ID: 78562
• Molecular Formular: C5H8O
• Molecular Mass: 84.11642
• Monoisotopic Mass: 84.05751488
• SMILES: OC(CC)C#C
• Canonical SMILES: CCC(C#C)O
• InChI: InChI=1S/C5H8O/c1-3-5(6)4-2/h1,5-6H,4H2,2H3
• InChIKey: LBSKEFWQPNVWTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-1-yn-3-ol
• IUPAC Traditional name: pent-1-yn-3-ol
• Synonyms: 1-Pentyn-3-ol; Pent-1-yn-3-ol; ETHYLETHYNYLCARBINOL; Ethyl ethynyl carbinol; 1-戊炔-3-醇

Database IDs

• CAS Number: 4187-86-4
• EC Number: 224-063-0
• MDL Number: MFCD00004572
• Beilstein Number: 1098409
• PubChem SID: 162043325; 24894486
• PubChem CID: 92981

CALCULATED PROPERTIES

• Acid pKa: 14.963942
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6486034
• LogD (pH = 7.4): 0.6486034
• Log P: 0.6486034
• Molar Refractivity: 24.7843 cm^3
• Polarizability: 9.459557 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 123-125°C
• Flash Point: 29 °C; 29°C(84°F); 84.2 °F
• Density: 0.890; 0.975 g/mL at 25 °C(lit.)
• Refractive Index: 1.4340; n20/D 1.434(lit.)
• Vapor Density: 1 (vs air)

Safety Information

• RTECS: SC4758500
• European Hazard Symbols: Toxic (T)
• UN Number: 1986; UN1986
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-23/24/25; 10-25
• Safety Statements: 16-36/37/39-45; 23-36-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H311-H331; H301-H226
• GHS Precautionary statements: P260-P280F-P307+P311; P261-P280-P301 + P310-P311
• 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%
• Linear Formula: C2H5CH(OH)C≡CH

DETAILS

MP Biomedicals - 05215178

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E28404

Packaging
1 g in glass bottle