ContaminantDB: 2,2,4-Trimethyl-1,3-pentadienol diisobutyrate

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

Record Information

Version

1.0

Creation Date

2014-10-14 21:20:35 UTC

Update Date

2016-11-09 01:09:15 UTC

Accession Number

CHEM003944

Identification

Common Name

2,2,4-Trimethyl-1,3-pentadienol diisobutyrate

Class

Small Molecule

Description

2,2,4-Trimethyl-1,3-pentadienol diisobutyrate belongs to the family of Isooctanes. These are organic compounds containing an acyclic 2,2,4-trimethylpentane moiety.

Contaminant Sources

HMDB Contaminants - Feces
HMDB Contaminants - Urine
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Animal Toxin
Metabolite
Natural Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,2,4-Trimethyl-1,3-pentadienol diisobutyric acid	Generator
Kodaflex txib	HMDB
2,2,4-Trimethyl-1,3-pentanediol diisobutyrate	HMDB
2,2,4-Trimethyl-1-[(2-methylpropanoyl)oxy]pentan-3-yl 2-methylpropanoic acid	Generator

Chemical Formula

C₁₆H₃₀O₄

Average Molecular Mass

286.407 g/mol

Monoisotopic Mass

286.214 g/mol

CAS Registry Number

6846-50-0

IUPAC Name

2,2,4-trimethyl-1-[(2-methylpropanoyl)oxy]pentan-3-yl 2-methylpropanoate

Traditional Name

2,2,4-trimethyl-1-[(2-methylpropanoyl)oxy]pentan-3-yl 2-methylpropanoate

SMILES

CC(C)C(OC(=O)C(C)C)C(C)(C)COC(=O)C(C)C

InChI Identifier

InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3

InChI Key

OMVSWZDEEGIJJI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

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

Liquid

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	-70 C
Boiling Point	280 C
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	3.92	ALOGPS
logP	4.5	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	78.3 m³·mol⁻¹	ChemAxon
Polarizability	32.82 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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 (Non-derivatized) - 70eV, Positive	splash10-006x-9320000000-45edf1349978e3e851e3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 12V, positive	splash10-0a4i-0009000000-dd955c12c283c9d496a3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 13V, positive	splash10-0a4i-0209000000-cc825cb93e30e80ed689	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 15V, positive	splash10-0bt9-3609000000-f3741c9036886ba96f4d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 17V, positive	splash10-02t9-9703000000-c2e7e53100a859988508	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 21V, positive	splash10-014i-9100000000-aa588e35931c2777bfa8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 26V, positive	splash10-014i-9000000000-c506707519903fd11c05	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 20V, positive	splash10-00di-0190000000-2c58c8574692967bff49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000b-3970000000-50044bbe0f1809f8f660	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006t-7910000000-0b27b73ceaa44735ba18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-9200000000-0dd681ac8eaafe9efc13	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-2290000000-656e107d310f0608ffb9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9540000000-2c499101a60e88230bb4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kr-9400000000-7a2db006e7bb84b8411f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01p2-1940000000-7e183af9d9a542495b22	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kmi-8900000000-77b6cb754bd14e31bff4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9300000000-ec26ff2045858945f0e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kr-0490000000-f417cafcb8b97a0b794f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014v-2930000000-1bb85cabecbb0f9f11d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-9300000000-10c1c2804ecaa17eb13c	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)

No indication of carcinogenicity to humans (not listed by IARC).

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

HMDB0059777

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

23284

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

2,2,4-Trimethyl-1,3-pentadienol diisobutyrate (CHEM003944)

Structure for CHEM003944: 2,2,4-Trimethyl-1,3-pentadienol diisobutyrate