5-(propan-2-ylidene)cyclopenta-1,3-diene

• ChemBase ID: 109879
• Molecular Formular: C8H10
• Molecular Mass: 106.165
• Monoisotopic Mass: 106.07825032
• SMILES: CC(=C1C=CC=C1)C
• Canonical SMILES: CC(=C1C=CC=C1)C
• InChI: InChI=1S/C8H10/c1-7(2)8-5-3-4-6-8/h3-6H,1-2H3
• InChIKey: WXACXMWYHXOSIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-ylidene)cyclopenta-1,3-diene
• IUPAC Traditional name: 5-(propan-2-ylidene)cyclopenta-1,3-diene
• Synonyms: DIMETHYLFULVENE; 5-(1-Methylethylidene)-1,3-cyclopentadiene; 5-Isopropylidene-1,3-cyclopentadiene; 6,6-Dimethylfulvene; 5-(Propan-2-ylidene)cyclopenta-1,3-diene; 5-(1-甲基亚乙基)-1,3-环戊二烯; 5-异亚丙基-1,3-环戊二烯; 6,6-二甲基-5-亚甲基-1,3-环戊二烯

Database IDs

• CAS Number: 2175-91-9
• MDL Number: MFCD00011655
• Beilstein Number: 1616308
• PubChem SID: 24883455; 24865131; 162096322
• PubChem CID: 137467

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.0683696
• Log P: 2.0683696
• Molar Refractivity: 39.5198 cm^3
• Polarizability: 14.09487 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.0683696

PROPERTIES

Physical Property

• Boiling Point: 76-77 °C/50 mmHg(lit.)
• Flash Point: 109.4 °F; 43 °C
• Density: 0.881 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.548; n20/D 1.548(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-65
• Safety Statements: 16-62
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H304
• GHS Precautionary statements: 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 3
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥97.0%; 95+%
• Grade: technical grade
• Empirical Formula (Hill Notation): C8H10

DETAILS

MP Biomedicals - 05212874

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 40288

Packaging
5 mL in glass bottle

Sigma Aldrich - 646369

Packaging
1, 10 g in glass bottle