2,4-dimethylpenta-1,3-diene

• ChemBase ID: 110101
• Molecular Formular: C7H12
• Molecular Mass: 96.17018
• Monoisotopic Mass: 96.09390038
• SMILES: CC(=CC(=C)C)C
• Canonical SMILES: CC(=CC(=C)C)C
• InChI: InChI=1S/C7H12/c1-6(2)5-7(3)4/h5H,1H2,2-4H3
• InChIKey: CMSUNVGIWAFNBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylpenta-1,3-diene
• IUPAC Traditional name: 1,3-pentadiene, 2,4-dimethyl-
• Synonyms: 2,4-Dimethyl-1,3-pentadiene; 2,4-DIMETHYL-1,3-PENTADIENE; 2,4-二甲基-1,3-戊二烯

Database IDs

• CAS Number: 1000-86-8
• EC Number: 213-677-4
• MDL Number: MFCD00008903
• PubChem SID: 162095565; 24847734
• PubChem CID: 66080

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.5073822
• LogD (pH = 7.4): 2.5073822
• Log P: 2.5073822
• Molar Refractivity: 34.5319 cm^3
• Polarizability: 13.22541 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94 °C(lit.); 94-96°C
• Flash Point: 10 °C; 10°C(50°F); 50 °F
• Density: 0.744; 0.744 g/mL at 25 °C(lit.)
• Refractive Index: 1.4400; n20/D 1.441(lit.)
• Vapor Pressure: 67 mmHg ( 37.7 °C)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38; R:36/37/38
• Safety Statements: 16-26-36/37/39; 9-16-23-26-33-37-60; S:20-25-26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; 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 3295 3/PG 2

Product Information

• Purity: 98%
• Linear Formula: (CH3)2C=CHC(CH3)=CH2

DETAILS

MP Biomedicals - 05213753

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 126551

Packaging
5, 25 g in glass bottle