The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser.
For the best experience on our site, be sure to turn on Javascript in your browser.
This is a demo store. No orders will be fulfilled.
We use cookies to keep things working smoothly and to improve your experience.
Choose what’s okay for you below. See our Cookie Policy .
Accept Cookies
Monobutyl Phthalate-d4 , CAS No.478954-81-3
Basic Description
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
Specifications & Purity
≥98 atom% D,≥98%
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Monobutyl phthalate-d4 is the deuterium labeled Monobutyl phthalate[1]. Monobutyl phthalate, a major metabolite of dibutyl phthalate (DBP), possesses antiandrogenic effects. Monobutyl phthalate is an embryotoxican。
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
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.
Names and Identifiers
IUPAC Name
2-butoxycarbonyl-3,4,5,6-tetradeuteriobenzoic acid
INCHI
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
InChIKey
YZBOVSFWWNVKRJ-UGWFXTGHSA-N
Smiles
CCCCOC(=O)C1=CC=CC=C1C(=O)O
Isomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)O)C(=O)OCCCC)[2H])[2H]
Alternate CAS
131-70-4 （unlabelled）
Molecular Weight
226.26
Reaxy-Rn
2051402
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2051402&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
72-74° C
Molecular Weight
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
Solution Calculators
Molarity Calculator
Determine the necessary mass, volume, or concentration for preparing a solution.
Dilution Calculator
Determine the dilution needed to prepare a stock solution.
Reconstitution Calculator
Shall we send you a message when we have discounts available?
Remind me later
Allow
Thank you! Please check your email inbox to confirm.
Oops! Notifications are disabled.
G2419379