ContaminantDB: ISOPROPYL CITRATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:11:14 UTC

Update Date

2016-11-09 01:09:41 UTC

Accession Number

CHEM006205

Identification

Common Name

ISOPROPYL CITRATE

Class

Small Molecule

Description

It is used as a food additive .

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Isopropyl citric acid	Generator
1-Methylethyl 2-hydroxy-1,2,3-propanetricarboxylate	HMDB
Citric acid, isopropyl ester	HMDB
Visicol	HMDB
2-Hydroxy-2-(2-oxopropyl)butanedioate
propan-2-ol

Chemical Formula

C₁₀H₁₈O₇

Average Molecular Mass

250.246 g/mol

Monoisotopic Mass

250.105 g/mol

CAS Registry Number

39413-05-3

IUPAC Name

2-hydroxy-2-(2-oxopropyl)butanedioic acid; propan-2-ol

Traditional Name

2-hydroxy-2-(2-oxopropyl)butanedioic acid; isopropyl alcohol

SMILES

CC(C)O.CC(=O)CC(O)(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C7H10O6.C3H8O/c1-4(8)2-7(13,6(11)12)3-5(9)10;1-3(2)4/h13H,2-3H2,1H3,(H,9,10)(H,11,12);3-4H,1-2H3

InChI Key

XBLJCYOUYPSETL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Medium-chain keto acids and derivatives

Direct Parent

Medium-chain keto acids and derivatives

Alternative Parents

Substituents

Medium-chain keto acid
Gamma-keto acid
Branched fatty acid
Hydroxy fatty acid
Alpha-hydroxy acid
Beta-hydroxy ketone
Fatty acyl
Dicarboxylic acid or derivatives
Hydroxy acid
Tertiary alcohol
Secondary alcohol
Ketone
Carboxylic acid
Carboxylic acid derivative
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Not Available

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
logP	-0.99	ChemAxon
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	39.18 m³·mol⁻¹	ChemAxon
Polarizability	16.53 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ( TMS) - 70eV, Positive	splash10-010c-9200000000-82e9183374d718888481	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0090000000-ebcb99e1ae9dfd3a1015	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0090000000-ebcb99e1ae9dfd3a1015	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0090000000-ebcb99e1ae9dfd3a1015	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-52c304e6350d28ae6535	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0090000000-52c304e6350d28ae6535	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0090000000-52c304e6350d28ae6535	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

HMDB0032353

FooDB ID

FDB009651

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

61986

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

ISOPROPYL CITRATE (CHEM006205)

Structure for CHEM006205: ISOPROPYL CITRATE