Showing Compound 1-Methylbutyl butanoate (FDB018751)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:54 UTC

Update date

2019-11-26 03:16:38 UTC

Primary ID

FDB018751

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-Methylbutyl butanoate

Description

1-Methylbutyl butanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 1-Methylbutyl butanoate.

CAS Number

60415-61-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1-Methylbutyl butanoic acid	Generator
1-Methylbutyl butyrate	HMDB
2-Pentyl butanoate	HMDB
2-Pentyl butyrate	HMDB
Butanoic acid, 1-methylbutyl ester	HMDB
Butanoic acid, 2-pentyl ester	HMDB
Butyric acid, sec-pentyl ester	HMDB
FEMA 3893	HMDB
Sec-amyl butyrate	HMDB
1-Methylbutyl butanoate	db_source
2-pentyl butanoate	biospider
Butanoic Acid, 1-methylbutyl Ester	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.59 g/L	ALOGPS
logP	3.41	ALOGPS
logP	2.81	ChemAxon
logS	-2.4	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	6	ChemAxon
Refractivity	44.93 m³·mol⁻¹	ChemAxon
Polarizability	19.06 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H18O2

IUPAC name

pentan-2-yl butanoate

InChI Identifier

InChI=1S/C9H18O2/c1-4-6-8(3)11-9(10)7-5-2/h8H,4-7H2,1-3H3

InChI Key

DJOCFLQKCMWABC-UHFFFAOYSA-N

Isomeric SMILES

CCCC(C)OC(=O)CCC

Average Molecular Weight

158.238

Monoisotopic Molecular Weight

158.13067982

Classification

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

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 68.31%; H 11.46%; O 20.22%	DFC
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	1-Methylbutyl butanoate, non-derivatized, GC-MS Spectrum	splash10-00dl-9000000000-20b64b354a214dfa86bc	Spectrum
GC-MS	1-Methylbutyl butanoate, non-derivatized, GC-MS Spectrum	splash10-00dl-9000000000-20b64b354a214dfa86bc	Spectrum
Predicted GC-MS	1-Methylbutyl butanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dl-9100000000-48df0b7c90d624eef6d8	Spectrum
Predicted GC-MS	1-Methylbutyl butanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-9700000000-558db0c6454d2d082829	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-18f961927cc9dab02501	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9000000000-fcdf3719a39ec23b4e0c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4r-9800000000-87b47b31c44f503d8c9c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9100000000-6c7781b8796b43c47080	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01bl-9000000000-a875953792c135600756	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9200000000-b1f8d8ccc3ec21f5034a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-9000000000-55548a51017fc1cf59ed	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0673-9000000000-fc68cd0c822b60343b70	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dl-9000000000-84bacfda142e09e4252d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-9000000000-7cc27cd64e3891dbad17	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-47fe78f166fc73ba9c28	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

39430

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

43263

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB39219

CRC / DFC (Dictionary of Food Compounds) ID

DDT85-T:LMO24-W

EAFUS ID

2917

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1470111

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
banana	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apricot	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cashew	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.