6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid

• ChemBase ID: 106160
• Molecular Formular: C14H18O4
• Molecular Mass: 250.29032
• Monoisotopic Mass: 250.12050906
• SMILES: Cc1c(O)c(C)c2CCC(C)(Oc2c1C)C(=O)O
• Canonical SMILES: Cc1c2OC(C)(CCc2c(c(c1C)O)C)C(=O)O
• InChI: InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)
• InChIKey: GLEVLJDDWXEYCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
• IUPAC Traditional name: trolox
• Synonyms: Trolox; (±)-6-Hydroxy-2,5,7,8-tetramethylchromane-2-carboxylic acid; 3,4-Dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-carboxylic acid; Trolox C; 6-HYDROXY-2,5,7,8-TETRAMETHYLCHROMAN-2-CARBOXYLIC ACID; Trolox; 奎诺二甲基丙烯酸酯

Database IDs

• CAS Number: 53188-07-1
• EC Number: 258-422-8
• MDL Number: MFCD00006846
• Beilstein Number: 1384051
• PubChem SID: 162094237; 24854347
• PubChem CID: 40634
• CHEMBL: 153
• Wikipedia Title: Trolox

CALCULATED PROPERTIES

• Acid pKa: 3.765816
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9242159
• LogD (pH = 7.4): 0.38146302
• Log P: 3.659436
• Molar Refractivity: 68.0795 cm^3
• Polarizability: 25.91723 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-189 °C(lit.); 187-190°C

Safety Information

• Storage Condition: 2-8°C
• RTECS: DJ2273000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: rat ... Akr1b1(24192)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H18O4

DETAILS

Sigma Aldrich - 238813

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Application
Exhibits radical scavenging and antioxidant activities.1
Possesses potent antioxidant activity.
Packaging
1, 5 g in glass bottle