ContaminantDB: ISOPROPYL PALMITATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:11:23 UTC

Update Date

2016-10-28 10:02:44 UTC

Accession Number

CHEM006220

Identification

Common Name

ISOPROPYL PALMITATE

Class

Small Molecule

Description

A fatty acid ester obtained by the formal condensation of carboxy group of palmitic acid with propan-2-ol. Metabolite observed in cancer metabolism.

Contaminant Sources

Cosmetic Chemicals
EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Methylethyl hexadecanoate	ChEBI
Isopropyl N-hexadecanoate	ChEBI
Palmitic acid isopropyl ester	ChEBI
1-Methylethyl hexadecanoic acid	Generator
Isopropyl N-hexadecanoic acid	Generator
Palmitate isopropyl ester	Generator
Isopropyl hexadecanoic acid	Generator
1-Methylethyl ester1-methylethyl hexandecanoate	HMDB
2-Propyl hexadecanoate	HMDB
Crodamol ipp	HMDB
Deltyl	HMDB
Deltyl prime	HMDB
Emcol-ip	HMDB
Emerest 2316	HMDB
Estol 103	HMDB
Hexadecanoic acid isopropyl ester	HMDB
Hexadecanoic acid, 1-methylethyl ester	HMDB
Hexadecanoic acid, isopropyl ester	HMDB
Hexadecanoic acidisopropyl N-hexadecanoate	HMDB
Isopal	HMDB
Isopalm	HMDB
Isopropyl ester OF hexadecanoic acid	HMDB
Isopropyl palmitate	HMDB
Isopropyl palmitate (NF)	HMDB
Ja-fa ipp	HMDB
Ja-fa ippkessco	HMDB
kessco Ipp	HMDB
kessco Isopropyl palmitate	HMDB
Lexol ipp	HMDB
Liponate ipp	HMDB
Nikkol ipp	HMDB
Palmitic acid esters	HMDB
Palmitic acid, isopropyl ester	HMDB
Plymouth ipp	HMDB
Propal	HMDB
Sinnoester pit	HMDB
Starfol ipp	HMDB
Stepan D-70	HMDB
Tegester isopalm	HMDB
Tegosoft P	HMDB
Unimate ipp	HMDB
Wickenol 111	HMDB

Chemical Formula

C₁₉H₃₈O₂

Average Molecular Mass

298.504 g/mol

Monoisotopic Mass

298.287 g/mol

CAS Registry Number

142-91-6

IUPAC Name

propan-2-yl hexadecanoate

Traditional Name

isopropyl palmitate

SMILES

CCCCCCCCCCCCCCCC(=O)OC(C)C

InChI Identifier

InChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h18H,4-17H2,1-3H3

InChI Key

XUGNVMKQXJXZCD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty acid ester (CHEBI:84262 )
Wax monoesters (LMFA07010675 )

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	4.5e-05 g/L	ALOGPS
logP	8.06	ALOGPS
logP	7.18	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	91.02 m³·mol⁻¹	ChemAxon
Polarizability	40.35 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0pb9-9210000000-41597dc201ecf902b37f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0pb9-9210000000-41597dc201ecf902b37f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9540000000-45b1399b205bdfd539b2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-1190000000-91ff958b81f49572a644	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9470000000-5df145ffa98bd6a3fadc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-9410000000-9f3afaf7cf25a6e2d17d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-3090000000-fb6f2d9a3f00f2bedfac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9070000000-bd226d136723eb9ac1c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9010000000-04024c5e6a15ed4cfe16	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052b-2090000000-10acbaa611f66e16bee8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4v-9240000000-20d03bcbe0336b17535c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-6760a0a19b776defc8fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000j-0090000000-ae6eba1e58eaa300d183	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-2090000000-68a418f5d2c9af3f9836	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9130000000-caa6a41c033c7b8e408e	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum