≥98 atom% D,≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
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。
| Canonical Smiles | 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 |
| 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= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| 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 |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 D2609344 | Certificate of Analysis | Aug 19, 2024 | M343415 |
| D2609345 | Certificate of Analysis | Aug 19, 2024 | M343415 |
| G2419379 | Certificate of Analysis | Apr 19, 2024 | M343415 |
| G2419380 | Certificate of Analysis | Apr 19, 2024 | M343415 |
| G2419381 | Certificate of Analysis | Apr 19, 2024 | M343415 |
| G2419386 | Certificate of Analysis | Apr 19, 2024 | M343415 |
| 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 |
