4,4-dimethylpent-1-ene

• ChemBase ID: 109579
• Molecular Formular: C7H14
• Molecular Mass: 98.18606
• Monoisotopic Mass: 98.10955045
• SMILES: CC(C)(C)CC=C
• Canonical SMILES: C=CCC(C)(C)C
• InChI: InChI=1S/C7H14/c1-5-6-7(2,3)4/h5H,1,6H2,2-4H3
• InChIKey: KLCNJIQZXOQYTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethylpent-1-ene
• IUPAC Traditional name: 1-pentene, 4,4-dimethyl-
• Synonyms: 4,4-DIMETHYL-1-PENTENE; 4,4-Dimethyl-1-pentene; 4,4-二甲基-1-戊烯

Database IDs

• CAS Number: 762-62-9
• EC Number: 212-101-9
• MDL Number: MFCD00026337
• Beilstein Number: 1731848
• PubChem SID: 24865785; 24847000; 162090475
• PubChem CID: 12984

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9696474
• LogD (pH = 7.4): 2.9696474
• Log P: 2.9696474
• Molar Refractivity: 33.875 cm^3
• Polarizability: 13.44952 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72 °C(lit.)
• Flash Point: 10.4 °F; -12 °C
• Density: 0.682 g/mL at 20 °C; 0.683 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.392; n20/D 1.392(lit.)
• Vapor Pressure: 231 mmHg ( 37.7 °C)

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-65
• Safety Statements: 16-62
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304
• GHS Precautionary statements: P210-P301 + P310-P331
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3295 3/PG 2

Product Information

• Purity: ≥99.0% (GC); 99%
• Grade: purum
• Linear Formula: CH2=CHCH2C(CH3)3

DETAILS

MP Biomedicals - 05211645

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 110701

Packaging
5 g in glass bottle