Phtalate de monobutyle-d4 - ≥98 atome% D,≥98% , CAS No.478954-81-3

CAS: 478954-81-3 Cat. No.: M343415 Formule: C₁₂H₁₀D₄O₄ Poids moléculaire: 226.26

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

NSC 8479-d4 | MnBP-d4 | Butyl Hydrogen Phthalate-d4 | Phthalic Acid-d4 Butyl Ester | 1,2-(Benzene-d4)dicarboxylic Acid 1-Butyl Ester | 2-(butoxycarbonyl)benzoic-3,4,5,6-d4 acid | mono-n-Butyl Phthalate-3,4,5,6-d4

Storage

Conserver à -20°C

Shipped In

Glacière + blocs de glace

Vue d’ensemble

Le phtalate de monobutyle-d4 est le phtalate de monobutyle marqué au deutérium[1]. Le phtalate de monobutyle, un métabolite majeur du phtalate de dibutyle (DBP), possède des effets antiandrogènes. Le phtalate de monobutyle est un embryotoxique。

Specifications

Synonymes

NSC 8479-d4 | MnBP-d4 | Butyl Hydrogen Phthalate-d4 | Phthalic Acid-d4 Butyl Ester | 1,2-(Benzene-d4)dicarboxylic Acid 1-Butyl Ester | 2-(butoxycarbonyl)benzoic-3,4,5,6-d4 acid | mono-n-Butyl Phthalate-3,4,5,6-d4

Spécifications et pureté

≥98 atome% D,≥98%

Conditions de stockage de stockage

Conserver à -20°C

Expédié en

Glacière + blocs de glace

Pureté

≥98 atom% D,≥98%

Noms et identifiants

Pubchem Sid

528775906

Sourires canoniques

CCCCOC(=O)C1=CC=CC=C1C(=O)O

IUPAC Name

2-butoxycarbonyl-3,4,5,6-tetradeuteriobenzoic acid

InChIKey

YZBOVSFWWNVKRJ-UGWFXTGHSA-N

INCHI

1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)/i4D,5D,6D,7D

Isomères SMILES

[2H]C1=C(C(=C(C(=C1[2H])C(=O)O)C(=O)OCCCC)[2H])[2H]

CAS alternatif

131-70-4 （unlabelled）

Poids moléculaire

226.26

Reaxy-Rn

2051402

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2051402&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoic acids Benzoyl derivatives Carboxylic acid esters Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoic acid - Benzoyl - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propriétés chimiques et physiques

• Point de fusion (°C): 72-74° C
• Poids moléculaire: 226.260 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 226.114 Da
• Monoisotopic Mass: 226.114 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 249.000
• Isotope Atom Count: 4
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1