Triethyl phosphonoacetate-¹³C₂ - ≥99 atom% 13C,≥99% , CAS No.100940-60-1

CAS: 100940-60-1 Cat. No.: T473799 분자식: ¹³C₂C₆H₁₇O₅P 분자량: 226.18 EC 번호: 621-452-0

GRADE & PURITY ≥99 atom% 13C,≥99%

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,

Storage

Room temperature

Specifications

동의어

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,

사양 및 순도

≥99 atom% 13C,≥99%

보관 조건

Room temperature

순수함

≥99 atom% 13C,≥99%

이름과 식별자

정식 스마일

CCOC(=O)CP(=O)(OCC)OCC

IUPAC Name

ethyl 2-diethoxyphosphorylacetate

InChIKey

GGUBFICZYGKNTD-BFGUONQLSA-N

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

이성체 SMILES

CCO[13C](=O)[13CH2]P(=O)(OCC)OCC

WGK 독일

3

대체 CAS

867-13-0（Unlabelled）

분자량

226.18

Reaxy-Rn

5338716

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5338716&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Organic phosphonic acids and derivatives
      • Subclass Phosphonic acid diesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: 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
• 설명: 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.

DOI: 10.1186/s13321-016-0174-y

화학 및 물리적 특성

• 발화점(°F): 235.4 °F
• 발화점(°C): 113 °C
• 끓는점(°C): 142-145° C (lit.) at 9 mmHg
• 분자량: 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