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Triethyl phosphonoacetate-¹³C₂ - 99 atom% ¹³C, high purity , CAS No.100940-60-1
Basic Description
Synonyms
13C Labeled triethyl phosphonoacetate | Triethyl phosphonoacetate-13C2 | AKOS015915629 | HY-Y0677S | Triethyl phosphonoacetate-13C2, 99 atom % 13C | Triethyl phosphonoacetate-13c2,99 atom % 13c | Carbethoxymethyldiethyl phosphonate-C13 | Acetic-13C2 acid,
Specifications & Purity
≥99 atom% 13C
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Organic phosphonic acids and derivatives
Subclass
Phosphonic acid diesters
Intermediate Tree Nodes
Not available
Direct Parent
Dialkyl alkylphosphonates
Alternative Parents
Phosphonic acid esters Carboxylic acid esters Monocarboxylic acids and derivatives Organophosphorus compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic acyclic compounds
Substituents
Dialkyl alkylphosphonate - Phosphonic acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as dialkyl alkylphosphonates. These are compounds containing a phosphonic acid that is diesterified with alkyl groups, and the phosphorus atom is also directly attached to an alkyl group.
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
ethyl 2-diethoxyphosphorylacetate
INCHI
InChI=1S/C8H17O5P/c1-4-11-8(9)7-14(10,12-5-2)13-6-3/h4-7H2,1-3H3/i7+1,8+1
InChIKey
GGUBFICZYGKNTD-BFGUONQLSA-N
Smiles
CCOC(=O)CP(=O)(OCC)OCC
Isomeric SMILES
CCO[13C](=O)[13CH2]P(=O)(OCC)OCC
WGK Germany
3
Molecular Weight
226.18
Reaxy-Rn
5338716
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5338716&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Flash Point(°F)
235.4 °F
Flash Point(°C)
113 °C
Boil Point(°C)
142-145° C (lit.) at 9 mmHg
Molecular Weight
226.180 g/mol
XLogP3
0.500
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
8
Exact Mass
226.088 Da
Monoisotopic Mass
226.088 Da
Topological Polar Surface Area
61.800 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
206.000
Isotope Atom Count
2
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
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