3-methylpenta-1,3-diene

• ChemBase ID: 149670
• Molecular Formular: C6H10
• Molecular Mass: 82.1436
• Monoisotopic Mass: 82.07825032
• SMILES: C/C=C(\C)/C=C
• Canonical SMILES: C/C=C(/C=C)\C
• InChI: InChI=1S/C6H10/c1-4-6(3)5-2/h4-5H,1H2,2-3H3
• InChIKey: BOGRNZQRTNVZCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpenta-1,3-diene
• IUPAC Traditional name: 3-methyl-1,3-pentadiene
• Synonyms: 3-Methyl-1,3-pentadiene, mixture of cis and trans; 3-甲基-1,3-戊二烯（顺反异构体混合物）

Database IDs

• CAS Number: 4549-74-0
• MDL Number: MFCD00009277
• PubChem SID: 162243833; 24856304
• PubChem CID: 638069

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.264021
• LogD (pH = 7.4): 2.264021
• Log P: 2.264021
• Molar Refractivity: 30.2499 cm^3
• Polarizability: 11.380313 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75-77 °C(lit.)
• Flash Point: -20.2 °F; -29 °C
• Density: 0.73 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.451(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 2461
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2461 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: CH3CH=C(CH3)CH=CH2

DETAILS

Sigma Aldrich - 268976

Packaging
5, 25 g in ampule