4-methylhept-1-yn-3-ol

• ChemBase ID: 112835
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: CCCC(C)C(O)C#C
• Canonical SMILES: CC(C(C#C)O)CCC
• InChI: InChI=1S/C8H14O/c1-4-6-7(3)8(9)5-2/h2,7-9H,4,6H2,1,3H3
• InChIKey: WONUPNLSAKXVSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylhept-1-yn-3-ol
• IUPAC Traditional name: 4-methylhept-1-yn-3-ol
• Synonyms: 4-METHYL-1-HEPTYN-3-OL; 4-Methyl-1-heptyn-3-ol; 4-甲基-1-庚炔-3-醇

Database IDs

• CAS Number: 87777-46-6
• MDL Number: MFCD00041639
• PubChem SID: 162098353
• PubChem CID: 20442077

CALCULATED PROPERTIES

• Acid pKa: 15.627179
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9027135
• LogD (pH = 7.4): 1.9027135
• Log P: 1.9027135
• Molar Refractivity: 38.4579 cm^3
• Polarizability: 14.989166 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 149 °F; 65 °C; 66°C(151°F)
• Density: 0.865; 0.865 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60; 37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H14O

DETAILS

MP Biomedicals - 05226058

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 667056

Packaging
1 g in glass bottle