ContaminantDB: (2-ethoxy-1-methyl-2-oxoethyl)triphenylphosphonium

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:12:46 UTC

Update Date

2016-11-09 01:23:07 UTC

Accession Number

CHEM044412

Identification

Common Name

(2-ethoxy-1-methyl-2-oxoethyl)triphenylphosphonium

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₂₃H₂₄O₂P

Average Molecular Mass

363.416 g/mol

Monoisotopic Mass

363.151 g/mol

CAS Registry Number

30018-16-7

IUPAC Name

(1-ethoxy-1-oxopropan-2-yl)triphenylphosphanium

Traditional Name

(1-ethoxy-1-oxopropan-2-yl)triphenylphosphanium

SMILES

CCOC(=O)C(C)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C23H24O2P/c1-3-25-23(24)19(2)26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19H,3H2,1-2H3/q+1

InChI Key

RCMRLMJSJGLGEU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylphosphines and derivatives. Phenylphosphines and derivatives are compounds containing a phenylphosphine, which consists of phosphine substituent bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylphosphines and derivatives

Direct Parent

Phenylphosphines and derivatives

Alternative Parents

Substituents

Triphenylphosphine
Phenylphosphine
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organophosphorus compound
Organooxygen compound
Carbonyl group
Organic cation
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.5e-05 g/L	ALOGPS
logP	5.38	ALOGPS
logP	4.97	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	107.42 m³·mol⁻¹	ChemAxon
Polarizability	39.37 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0wms-1239000000-195454926ec8bb10c7e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1090000000-526a97cf11aaf95c77a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ti-3090000000-f2ad65c35591e4a0f090	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

87674

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

(2-ethoxy-1-methyl-2-oxoethyl)triphenylphosphonium (CHEM044412)

Structure for CHEM044412: (2-ethoxy-1-methyl-2-oxoethyl)triphenylphosphonium