Diethyl 1-octylphosphonate - ≥98% , CAS No.1068-07-1

CAS: 1068-07-1 Cat. No.: D352180 Formule: C₁₂H₂₇O₃P Poids moléculaire: 250.31 Numéro CE: 213-941-9

GRADE & PURITY ≥98%

Synonyms

AI3-18569 | octyl-phosphonic acid diethyl ester | Diethyl 1-octanephosphonate | EINECS 213-941-9 | SCHEMBL503890 | E81589 | FT-0624817 | Phosphonic acid, octyl-, diethyl ester | AKOS017343273 | Diethyl octylphosphonate | 1-diethoxyphosphoryloctane | dieth

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

AI3-18569 | octyl-phosphonic acid diethyl ester | Diethyl 1-octanephosphonate | EINECS 213-941-9 | SCHEMBL503890 | E81589 | FT-0624817 | Phosphonic acid, octyl-, diethyl ester | AKOS017343273 | Diethyl octylphosphonate | 1-diethoxyphosphoryloctane | dieth

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

528754799

Sourires canoniques

CCCCCCCCP(=O)(OCC)OCC

IUPAC Name

1-diethoxyphosphoryloctane

InChIKey

MVDVRXOWIPONFY-UHFFFAOYSA-N

INCHI

1S/C12H27O3P/c1-4-7-8-9-10-11-12-16(13,14-5-2)15-6-3/h4-12H2,1-3H3

Isomères SMILES

CCCCCCCCP(=O)(OCC)OCC

Poids moléculaire

250.31

Reaxy-Rn

1778018

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1778018&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Organic phosphonic acids and derivatives
• Subclass: Phosphonic acid diesters
• Intermediate Tree Nodes: Not available
• Direct Parent: Dialkyl alkylphosphonates
• Alternative Parents: Phosphonic acid esters Organopnictogen compounds Organophosphorus compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dialkyl alkylphosphonate - Phosphonic acid ester - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - 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.

DOI: 10.1186/s13321-016-0174-y

Propriétés chimiques et physiques

• Indice de réfraction: 1.4340
• Point d'ébullition (°C): 88-89°/0.1mm
• Poids moléculaire: 250.310 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 11
• Exact Mass: 250.17 Da
• Monoisotopic Mass: 250.17 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 185.000
• Isotope Atom Count: 0
• 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