spiro[2.4]hepta-4,6-diene

• ChemBase ID: 149909
• Molecular Formular: C7H8
• Molecular Mass: 92.13842
• Monoisotopic Mass: 92.06260026
• SMILES: C1CC21C=CC=C2
• Canonical SMILES: C1=CC2(C=C1)CC2
• InChI: InChI=1S/C7H8/c1-2-4-7(3-1)5-6-7/h1-4H,5-6H2
• InChIKey: KPDOKSJMJMDRQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: spiro[2.4]hepta-4,6-diene
• IUPAC Traditional name: spiro[2.4]hepta-4,6-diene
• Synonyms: Spiro[2.4]hepta-4,6-diene; 螺[2.4]庚-4,6-二烯

Database IDs

• CAS Number: 765-46-8
• MDL Number: MFCD00013274
• Beilstein Number: 969332
• PubChem SID: 162244071; 24888404
• PubChem CID: 136590

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.6223403
• LogD (pH = 7.4): 1.6223403
• Log P: 1.6223403
• Molar Refractivity: 32.4597 cm^3
• Polarizability: 11.724419 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 15 °C; 59 °F
• Density: 0.92 g/mL at 20 °C(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 45-11-36/37/38-65
• Safety Statements: 53-16-26-45-62
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H304-H315-H319-H335-H350
• GHS Precautionary statements: P201-P210-P261-P301 + P310-P305 + P351 + P338-P308 + P313
• 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
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0% (GC); 90%
• Grade: technical grade
• Shipped in: wet ice
• Empirical Formula (Hill Notation): C7H8

DETAILS

Sigma Aldrich - 85625

Analysis Note
may contain up to 10% 1,2-dichloroethane
Other Notes
Versatile building block for the synthesis of analogs of prostaglandins and related compounds via [2+2] and [4+2] CA; the spiro cyclopropane being a precursor of a gem-dimethyl moiety1,2,3
Packaging
1 mL in glass bottle