2-methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione

• ChemBase ID: 91333
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: O=C1C=C(C)C(=O)C=C1C(C)C
• Canonical SMILES: CC(C1=CC(=O)C(=CC1=O)C)C
• InChI: InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3
• InChIKey: KEQHJBNSCLWCAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione
• IUPAC Traditional name: thymoquinone
• Synonyms: Thymoquinone; 2-Methyl-5-(prop-2-yl)cyclohexa-2,5-diene-1,4-dione; 2-Isopropyl-5-methyl-1,4-benzoquinone; Thymoquinone; 2-Isopropyl-5-methyl-1,4-benzoquinone; THYMOQUINONE

Database IDs

• CAS Number: 490-91-5
• EC Number: 207-721-1
• MDL Number: MFCD00001602
• PubChem SID: 24856596; 162078037
• PubChem CID: 10281
• CHEMBL: 1672002
• Chemspider ID: 9861
• Wikipedia Title: Thymoquinone

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5468025
• LogD (pH = 7.4): 2.5468025
• Log P: 2.5468025
• Molar Refractivity: 48.8926 cm^3
• Polarizability: 18.080143 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-47 °C(lit.); 45-47°C
• Boiling Point: 230-232 °C(lit.); 230-232°C
• Flash Point: 104 °C; 104°C; 219.2 °F

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Harmful
• RTECS: GU5330000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C10H12O2

DETAILS

MP Biomedicals - 02156918

Orange-brown powder.

Sigma Aldrich - 274666

Packaging
1, 5 g in glass bottle