Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >
D-ALPHA-TOCOPHERYLQUINONE structure
D-ALPHA-TOCOPHERYLQUINONE structure

D-ALPHA-TOCOPHERYLQUINONE

Iupac Name:hexanedioic acid
CAS No.: 124-04-9
Molecular Weight:146.1412
Modify Date.: 2022-04-05 22:18
1. Names and Identifiers
1.1 Name
D-ALPHA-TOCOPHERYLQUINONE
1.2 Synonyms

2-((3R,7R,11R)-3-Hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione 2,5-Cyclohexadiene-1,4-dione, 2-(3-hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethyl-, [3R-(3R*,7R*,11R*)]- 2,5-Cyclohexadiene-1,4-dione, 2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethyl- 2-[(3R,7R,11R)-3-Hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethyl-2,5-cyclohexadiene-1,4-dione d-α-Tocopherol quinone Metarene p-Benzoquinone, 2-(3-hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethyl- Tocopherol quinone Tocopherolquine Tocopheryl quinone Tocopherylquinone Vitamin E quinone α-Tocopherol quinone α-Tocopherylquinone α-Tocoquinone

1.3 CAS No.
124-04-9
1.4 CID
196
1.5 Molecular Formula
C68H54O19 (isomer)
1.6 Inchi
InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
1.7 InChkey
WNLRTRBMVRJNCN-UHFFFAOYSA-N
1.8 Canonical Smiles
C(CCC(=O)O)CC(=O)O
1.9 Isomers Smiles
C(CCC(=O)O)CC(=O)O
2. Properties
3.1 Density
1.51
3.1 Melting point
151-154℃(lit.)
3.1 Boiling point
782.1°C at 760 mmHg
3.1 Refractive index
1.439
3.1 Flash Point
158.4°C
3.1 Vapour pressure
1.81E-05mmHg at 25°C
3.1 Precise Quality
146.05800
3.1 PSA
74.60000
3.1 logP
0.71600
3.1 Appearance
clear amber viscous liquid
3.2 Chemical Properties
clear amber viscous liquid D-ALPHA-TOCOPHERYLQUINONESupplier
3.3 Color/Form
Yellow oil
3.4 pKa
14.99±0.29(Predicted)
3.5 StorageTemp
0-6°C
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R36
4.1 Safety Statements
S26
4.1 Hazard Class
9.2
4.1 Hazard Declaration
H319
4.1 RIDADR
UN 9077
4.1 Caution Statement
P305 + P351 + P338
4.1 WGK Germany
1
4.1 RTECS
AU8400000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 146.1412g/mol
  • Molecular Formula: C68H54O19
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 146.05790880
  • Monoisotopic Mass: 146.05790880
  • Complexity: 114
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 74.6
  • Heavy Atom Count: 10
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAAACAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGISAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
8. Realated Product Infomation