5-decyl-2,3-dimethylcyclohexa-2,5-diene-1,4-dione

• ChemBase ID: 130561
• Molecular Formular: C18H28O2
• Molecular Mass: 276.41372
• Monoisotopic Mass: 276.20893014
• SMILES: CCCCCCCCCCC1=CC(=O)C(=C(C1=O)C)C
• Canonical SMILES: CCCCCCCCCCC1=CC(=O)C(=C(C1=O)C)C
• InChI: InChI=1S/C18H28O2/c1-4-5-6-7-8-9-10-11-12-16-13-17(19)14(2)15(3)18(16)20/h13H,4-12H2,1-3H3
• InChIKey: APNQQQRDLMWNLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-decyl-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
• IUPAC Traditional name: 5-decyl-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
• Synonyms: Decylplastoquinone; 癸基质体醌

Database IDs

• CAS Number: 112055-76-2
• MDL Number: MFCD00083305
• PubChem SID: 162224839; 24894163
• PubChem CID: 5158539

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.211883
• LogD (pH = 7.4): 6.211883
• Log P: 6.211883
• Molar Refractivity: 85.5091 cm^3
• Polarizability: 32.82901 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~75%

DETAILS

Sigma Aldrich - D7786

包装
10 mg in glass bottle