2,4-dimethylpenta-2,3-diene

• ChemBase ID: 148100
• Molecular Formular: C7H12
• Molecular Mass: 96.17018
• Monoisotopic Mass: 96.09390038
• SMILES: CC(=C=C(C)C)C
• Canonical SMILES: CC(=C=C(C)C)C
• InChI: InChI=1S/C7H12/c1-6(2)5-7(3)4/h1-4H3
• InChIKey: DZSNJASVIURWOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylpenta-2,3-diene
• IUPAC Traditional name: 2,4-dimethylpenta-2,3-diene
• Synonyms: Tetramethylallene; 2,4-Dimethyl-2,3-pentadiene; 四甲基丙二烯; 2,4-二甲基-2,3-戊二烯

Database IDs

• CAS Number: 1000-87-9
• EC Number: 213-679-5
• MDL Number: MFCD00060915
• Beilstein Number: 1733258
• PubChem SID: 162242277; 24856521
• PubChem CID: 66081

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6037235
• LogD (pH = 7.4): 2.6037235
• Log P: 2.6037235
• Molar Refractivity: 34.1685 cm^3
• Polarizability: 12.892982 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 87-88 °C(lit.)
• Flash Point: 10.4 °F; -12 °C
• Density: 0.701 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.440(lit.)

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: 11-36/37/38-65
• Safety Statements: 7/9-16-26-33-36-62
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H319-H335
• GHS Precautionary statements: P210-P261-P301 + P310-P305 + P351 + P338-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: 97%
• Linear Formula: (CH3)2C=C=C(CH3)2

DETAILS

Sigma Aldrich - 272965

Packaging
1 g in ampule