3-methylpent-1-en-4-yn-3-ol

• ChemBase ID: 147015
• Molecular Formular: C6H8O
• Molecular Mass: 96.12712
• Monoisotopic Mass: 96.05751488
• SMILES: CC(C=C)(C#C)O
• Canonical SMILES: CC(C#C)(C=C)O
• InChI: InChI=1S/C6H8O/c1-4-6(3,7)5-2/h1,5,7H,2H2,3H3
• InChIKey: VBATUBQIYXCZPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpent-1-en-4-yn-3-ol
• IUPAC Traditional name: 1-penten-4-yn-3-ol, 3-methyl-
• Synonyms: Ethynyl methyl vinyl carbinol; 3-Methyl-1-penten-4-yn-3-ol; 1-乙烯基-1-乙炔基乙醇; 3-甲基-1-戊烯-4-炔-3-醇

Database IDs

• CAS Number: 3230-69-1
• EC Number: 221-770-6
• MDL Number: MFCD01709006
• PubChem SID: 162241207; 24872796
• PubChem CID: 97815

CALCULATED PROPERTIES

• Acid pKa: 15.0654
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.78109956
• LogD (pH = 7.4): 0.78109956
• Log P: 0.78109956
• Molar Refractivity: 29.3126 cm^3
• Polarizability: 11.062159 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 63-65 °C/100 mmHg(lit.)
• Flash Point: 32 °C; 89.6 °F
• Density: 0.89 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.446(lit.)

Safety Information

• RTECS: SB4950000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1987
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 3

Product Information

• Purity: 98%
• Linear Formula: HC≡CC(CH3)(OH)CH=CH2

DETAILS

Sigma Aldrich - 493023

Packaging
5 g in glass bottle