5-methylhex-1-yn-3-ol

• ChemBase ID: 106803
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: CC(C)CC(O)C#C
• Canonical SMILES: OC(CC(C)C)C#C
• InChI: InChI=1S/C7H12O/c1-4-7(8)5-6(2)3/h1,6-8H,5H2,2-3H3
• InChIKey: NTNUBJHPRAMQPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylhex-1-yn-3-ol
• IUPAC Traditional name: 5-methylhex-1-yn-3-ol
• Synonyms: 5-METHYL-1-HEXYN-3-OL; 5-Methyl-1-hexyn-3-ol; 5-甲基-1-己炔-3-醇

Database IDs

• CAS Number: 61996-79-0
• MDL Number: MFCD00041606
• Beilstein Number: 1741083
• PubChem SID: 24884876; 162094569
• PubChem CID: 143856

CALCULATED PROPERTIES

• Acid pKa: 15.372532
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3801912
• LogD (pH = 7.4): 1.3801912
• Log P: 1.3801912
• Molar Refractivity: 33.9339 cm^3
• Polarizability: 13.144973 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 127.4 °F; 53 °C; 53°C(127°F)
• Density: 0.860; 0.860 g/mL at 25 °C
• Refractive Index: 1.436; n20/D 1.436

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1987; UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-22
• Safety Statements: 23-36-60
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302; H301-H226
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H12O

DETAILS

MP Biomedicals - 05201456

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 666971

Packaging
1, 5 g in glass bottle