5-methylhex-1-yne

• ChemBase ID: 108550
• Molecular Formular: C7H12
• Molecular Mass: 96.17018
• Monoisotopic Mass: 96.09390038
• SMILES: CC(C)CCC#C
• Canonical SMILES: C#CCCC(C)C
• InChI: InChI=1S/C7H12/c1-4-5-6-7(2)3/h1,7H,5-6H2,2-3H3
• InChIKey: HKNANEMUCJGPMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylhex-1-yne
• IUPAC Traditional name: 1-hexyne, 5-methyl-
• Synonyms: Isoamylacetylene; Isopentylacetylene; ISOHEPTYNE; 5-Methyl-1-hexyne; 5-甲基-1-己炔

Database IDs

• CAS Number: 2203-80-7
• MDL Number: MFCD00041610
• Beilstein Number: 1731845
• PubChem SID: 162090459; 24884607
• PubChem CID: 137490

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.6110022
• LogD (pH = 7.4): 2.6110022
• Log P: 2.6110022
• Molar Refractivity: 32.4184 cm^3
• Polarizability: 12.564783 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 0

PROPERTIES

Physical Property

• Boiling Point: 91-93°C
• Flash Point: 19.4 °F; -4°C(24°F); -7 °C
• Density: 0.728 g/mL at 25 °C; 0.732
• Refractive Index: 1.4075; n20/D 1.407

Safety Information

• European Hazard Symbols: Flammable (F); X
• UN Number: 1993; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; 11-65
• Safety Statements: 33-36; 9-16-29-33
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H304
• GHS Precautionary statements: P210; 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 1993 3/PG 2

Product Information

• Purity: 97%; 98%
• Linear Formula: HC≡CCH2CH2CH(CH3)2

DETAILS

MP Biomedicals - 05207802

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 662860

Packaging
5, 25 g in glass bottle