3,5-dimethylhex-1-yn-3-ol

• ChemBase ID: 109878
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: CC(C)CC(C)(O)C#C
• Canonical SMILES: CC(CC(C#C)(O)C)C
• InChI: InChI=1S/C8H14O/c1-5-8(4,9)6-7(2)3/h1,7,9H,6H2,2-4H3
• InChIKey: NECRQCBKTGZNMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethylhex-1-yn-3-ol
• IUPAC Traditional name: 3,5-dimethylhex-1-yn-3-ol
• Synonyms: 3,5-DIMETHYL-1-HEXYN-3-OL; 3,5-Dimethyl-1-hexyn-3-ol; 3,5-dimethylhex-1-yn-3-ol; 3,5-二甲基-1-己炔-3-醇

Database IDs

• CAS Number: 107-54-0
• EC Number: 203-500-9
• MDL Number: MFCD00008941
• PubChem SID: 162095843; 24856811
• PubChem CID: 61018

CALCULATED PROPERTIES

• Acid pKa: 16.211777
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6607678
• LogD (pH = 7.4): 1.6607678
• Log P: 1.6607678
• Molar Refractivity: 38.5721 cm^3
• Polarizability: 14.989166 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150-151 °C(lit.)
• Flash Point: 111.2 °F; 44 °C
• Density: 0.859 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.434(lit.)
• Vapor Pressure: 4.5 mmHg ( 20 °C)
• Vapor Density: 4.34 (vs air)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 1986
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-23/24/25-36
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H311-H319-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-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: (CH3)2CHCH2C(CH3)(OH)C≡CH

DETAILS

MP Biomedicals - 05212866

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 278394

Packaging
100, 500 mL in glass bottle