3-methylhex-1-yne

• ChemBase ID: 140185
• Molecular Formular: C7H12
• Molecular Mass: 96.17018
• Monoisotopic Mass: 96.09390038
• SMILES: CCCC(C)C#C
• Canonical SMILES: CC(C#C)CCC
• InChI: InChI=1S/C7H12/c1-4-6-7(3)5-2/h2,7H,4,6H2,1,3H3
• InChIKey: OPZULQHRFNTFFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylhex-1-yne
• IUPAC Traditional name: 3-methylhex-1-yne
• Synonyms: 3-Methyl-1-hexyne; 3-甲基-1-己炔

Database IDs

• CAS Number: 40276-93-5
• MDL Number: MFCD00041671
• Beilstein Number: 1098327
• PubChem SID: 162234429
• PubChem CID: 142422

CALCULATED PROPERTIES

• H Acceptors: 0
• 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

PROPERTIES

Physical Property

• Flash Point: <-15°C(5°F); -15 °C; 5 °F
• Density: 0.710; 0.710 g/mL at 25 °C
• Refractive Index: 1.4030; n20/D 1.402

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: 36/37; 9-16-29-33-62
• 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: 96%
• Grade: technical grade
• Linear Formula: HC≡CCH(CH3)CH2CH2CH3

DETAILS

Sigma Aldrich - 662887

Packaging
1, 10 g in glass bottle