MiMeDB: Showing metabocard for Isobutyl acetate (MMDBc0007230)

Not Available

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 00:29:39 UTC

Update Date

2024-09-28 04:35:51 UTC

Metabolite ID

MMDBc0007230

Metabolite Identification

Common Name

Isobutyl acetate

Description

2-Methylpropyl acetate, also known as isobutyl acetate, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). The acetate ester of isobutanol. 2-Methylpropyl acetate is a sweet, apple, and banana tasting compound. 2-Methylpropyl acetate has been detected, but not quantified, in several different foods, such as rosemaries, figs, pineapples, cocoa beans, and asian pears.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

Synonyms

Value	Source
2-Methyl-1-propyl acetate	ChEBI
2-Methylpropyl ethanoate	ChEBI
Acetate d'isobutyle	ChEBI
Acetic acid, 2-methylpropyl ester	ChEBI
Acetic acid, isobutyl ester	ChEBI
beta-Methylpropyl ethanoate	ChEBI
Essigsaeureisobutylester	ChEBI
I-butyl acetate	ChEBI
Isobutyl ethanoate	ChEBI
Isobutylacetat	ChEBI
Isobutylazetat	ChEBI
2-Methyl-1-propyl acetic acid	Generator
2-Methylpropyl ethanoic acid	Generator
Acetic acid d'isobutyle	Generator
Acetate, 2-methylpropyl ester	Generator
Acetate, isobutyl ester	Generator
b-Methylpropyl ethanoate	Generator
b-Methylpropyl ethanoic acid	Generator
beta-Methylpropyl ethanoic acid	Generator
Β-methylpropyl ethanoate	Generator
Β-methylpropyl ethanoic acid	Generator
I-butyl acetic acid	Generator
Isobutyl ethanoic acid	Generator
2-Methylpropyl acetic acid	Generator
2-Methyl-1-propanol, acetate	HMDB
2-Methylpropyl acetate, 9ci	HMDB
beta -Methylpropyl ethanoate	HMDB
FEMA 2175	HMDB
Isobutyl acetate	HMDB
Isobutyl acetate FCC	HMDB
Isobutyl acetate, 8ci	HMDB
Isobutylester kyseliny octove	HMDB
Isobutyl acetic acid	Generator
Isobutylacetate	MeSH

Molecular Formula

C₆H₁₂O₂

Average Mass

116.1583

Monoisotopic Mass

116.083729628

IUPAC Name

2-methylpropyl acetate

Traditional Name

isobutyl acetate

CAS Registry Number

Not Available

SMILES

CC(C)COC(C)=O

InChI Identifier

InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3

InChI Key

GJRQTCIYDGXPES-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

acetate ester (CHEBI:50569 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	7.71 g/L	ALOGPS
logP	1.74	ALOGPS
logP	1.17	ChemAxon
logS	-1.2	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	3	ChemAxon
Refractivity	31.16 m³·mol⁻¹	ChemAxon
Polarizability	13.11 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-f217b5e6b92235a1dd71	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-25cc25b3ba0651c0ba45	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-47909851abe2172156c6	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-32ed7cd25a7cd585255a	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-497069f05d541433b66e	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-49585f528507ace5b393	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-014i-1900000000-bb28c34b11812942773d	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-ef6ece5c35a5dd154ad5	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-f217b5e6b92235a1dd71	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-25cc25b3ba0651c0ba45	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-47909851abe2172156c6	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-32ed7cd25a7cd585255a	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-497069f05d541433b66e	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-49585f528507ace5b393	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-014i-1900000000-bb28c34b11812942773d	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-ef6ece5c35a5dd154ad5	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-df6cefc23abcd1e80417	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-066r-9700000000-a748f357862b1b998434	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9100000000-edefa0d353dff24eb16b	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-f40694d799cd17a2cec4	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-7900000000-6534ebe4a3a380503d44	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aor-9200000000-fd7dc8a883948134a340	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-e0b525315cc093f0fd0c	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-6eb8c377976b6fa47cd1	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-75ca9d459a88c83adee2	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-4531d1e7d918cb3881e5	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0600-9200000000-9d3e1ac44fb825b68474	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-e19c8390ed8f55d45a2d	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		2016-09-19	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)		2016-09-19	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-30	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Food			FooDB	26083035
Food			FooDB	31009997
Plant	Plant	Rosmarinus officinalis	FooDB	DUKE
Plant	Plant	Malus pumila	FooDB	DUKE
Plant	Leaves	Laurus nobilis	FooDB	DUKE
Plant	Fruit	Ananas comosus	FooDB	DUKE
Plant	Essence	Malus pumila	FooDB	Robert A. Flath, Dale Robert. Black, Dante G. Guadagni, William H. McFadden, and Thomas H. Schultz. Identification and Organoleptic Evaluation of Compounds in Delicious Apple Essence. J. Agric. Food Chem., 1967, 15 (1), pp 29-35. DOI: 10.1021/jf60149a032
Plant	Fruit	Pyrus pyrifolia	FooDB	Gary R. Takeoka, Ron G. Buttery, and Robert A. Flath. Volatile Constituents of Asian Pear (Pyrus serotina). J. Agrie. Food Chem. 1992, 40, 1925-1929
Plant	Seed	Theobroma cacao	FooDB	DUKE
Plant	Petiole	Cucumis melo	FooDB	DUKE
Plant	Plant	Pyrus communis	FooDB	DUKE
Plant	Fruit	Ficus carica	FooDB	DUKE
Plant	Fruit	Carica papaya	FooDB	DUKE

Source Type	Activity	Data Source	Reference
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox
Water	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0031246

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003275

KNApSAcK ID

C00050471

Chemspider ID

7747

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Isobutyl_acetate

METLIN ID

Not Available

PubChem Compound

8038

PDB ID

Not Available

ChEBI ID

50569

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for Isobutyl acetate (MMDBc0007230)

MOL for #<Metabolite:0x00007fdb5884f3b0>

3D MOL for #<Metabolite:0x00007fdb5884f3b0>

3D SDF for #<Metabolite:0x00007fdb5884f3b0>

3D-SDF for #<Metabolite:0x00007fdb5884f3b0>

PDB for #<Metabolite:0x00007fdb5884f3b0>

3D PDB for #<Metabolite:0x00007fdb5884f3b0>

SMILES for #<Metabolite:0x00007fdb5884f3b0>

INCHI for #<Metabolite:0x00007fdb5884f3b0>

Structure for #<Metabolite:0x00007fdb5884f3b0>

3D Structure for #<Metabolite:0x00007fdb5884f3b0>