1,5-dimethylcycloocta-1,5-diene

• ChemBase ID: 137520
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: CC1=CCCC(=CCC1)C
• Canonical SMILES: CC1=CCCC(=CCC1)C
• InChI: InChI=1S/C10H16/c1-9-5-3-7-10(2)8-4-6-9/h5,8H,3-4,6-7H2,1-2H3
• InChIKey: RYOGZVTWMZNTGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethylcycloocta-1,5-diene
• IUPAC Traditional name: 1,5-dimethylcycloocta-1,5-diene
• Synonyms: 1,5-Dimethyl-1,5-cyclooctadiene; 1,5-二甲基-1,5-环辛二烯

Database IDs

• CAS Number: 3760-14-3
• EC Number: 223-173-6
• MDL Number: MFCD00009968
• PubChem SID: 162231782
• PubChem CID: 5365758

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3194284
• LogD (pH = 7.4): 3.3194284
• Log P: 3.3194284
• Molar Refractivity: 47.6052 cm^3
• Polarizability: 18.013159 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 132.8 °F; 56 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3295 3/PG 3

Product Information

• Purity: 75%
• Empirical Formula (Hill Notation): C10H16

DETAILS

Sigma Aldrich - 291447

Other Notes
remainder 1,6-dimethyl-1,5-cyclooctadiene