Isobutyl acetate

PubChem CID: 8038

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Compound Synonyms	ISOBUTYL ACETATE, 110-19-0, 2-Methylpropyl acetate, Isobutyl ethanoate, 2-Methylpropyl ethanoate, Acetic acid, 2-methylpropyl ester, 2-Methyl-1-propyl acetate, Acetic acid, isobutyl ester, Acetate d'isobutyle, iso-butyl acetate, Isobutylacetat, i-butyl acetate, beta-Methylpropyl ethanoate, Acetic Acid Isobutyl Ester, Isobutylazetat, Isobutyl acetate (natural), Isobutylester kyseliny octove, FEMA No. 2175, FEMA Number 2175, NSC 8035, HSDB 609, UNII-7CR47FO6LF, EINECS 203-745-1, 7CR47FO6LF, BRN 1741909, DTXSID5026837, CHEBI:50569, Essigsaeureisobutylester, AI3-15305, NSC-8035, .beta.-Methylpropyl ethanoate, 2-Methyl-1-propanol, acetate, DTXCID906837, EC 203-745-1, 4-02-00-00149 (Beilstein Handbook Reference), Isobutyl acetate, 99%, ISOBUTYL ACETATE (USP-RS), ISOBUTYL ACETATE [USP-RS], Acetate d'isobutyle [French], Isobutyl acetate, Acetic acid-isobutyl ester, MFCD00008932, UN1213, Isobutylester kyseliny octove [Czech], iso-butylacetate, AcOiBu, Iso Butyl Acetate, Isobutyl acetate fcc, Tri IBAC, IBAC, Tri IsoButyl Acetate, Tri Iso Butyl Acetate, Isobutyl acetate, 8CI, beta-methylpropyl acetate, Acetic acid-isobutyl ester, Isobutyl acetate [UN1213] [Flammable liquid], beta -methylpropyl ethanoate, SCHEMBL22678, 2-Methylpropyl acetate, 9CI, CHEMBL46999, ISOBUTYL ACETATE [MI], ISOBUTYL ACETATE [FCC], ISOBUTYL ACETATE [FHFI], ISOBUTYL ACETATE [HSDB], FEMA 2175, NSC8035, WLN: 1Y1 & 1OV1, Tox21_201735, Isobutyl acetate, analytical standard, STL280347, AKOS015901357, Isobutyl acetate, >=98%, FCC, FG, UN 1213, NCGC00249107-01, NCGC00259284-01, CAS-110-19-0, FI158968, LS-13178, A0034, NS00005635, Isobutyl acetate, natural, >=97%, FCC, FG, Isobutyl acetate [UN1213] [Flammable liquid], Q420657, F0001-0218, Acetic acid-isobutyl ester 1000 microg/mL in Acetonitrile, InChI=1/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H, Isobutyl acetate, United States Pharmacopeia (USP) Reference Standard, 203-745-1, Acetic Acid Isobutyl Ester, 2-Methylpropyl Acetate, Isobutyl Acetate, NSC 8035, ?-Methylpropyl Rthanoate
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0.0
Pfizer 3 75 Rule	False
Np Classifier Class	Wax monoesters
Deep Smiles	CCCOC=O)C))))C
Heavy Atom Count	8.0
Classyfire Class	Carboxylic acids and derivatives
Description	Found in fruits, brandies and fortified wines. It is used in flavouring agents.
Classyfire Subclass	Carboxylic acid derivatives
Isotope Atom Count	0.0
Molecular Complexity	76.6
Database Name	cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Iupac Name	2-methylpropyl acetate
Prediction Hob	0.0
Class	Carboxylic acids and derivatives
Veber Rule	True
Classyfire Superclass	Organic acids and derivatives
Xlogp	1.8
Superclass	Organic acids and derivatives
Subclass	Carboxylic acid derivatives
Gsk 4 400 Rule	True
Molecular Formula	C6H12O2
Prediction Swissadme	0.0
Inchi Key	GJRQTCIYDGXPES-UHFFFAOYSA-N
Silicos It Class	Soluble
Fcsp3	0.8333333333333334
Logs	-1.247
Rotatable Bond Count	3.0
State	Liquid
Logd	1.435
Synonyms	&beta, -methylpropyl ethanoate, 2-Methyl-1-propanol, acetate, 2-Methyl-1-propyl acetate, 2-Methyl-1-propyl acetic acid, 2-Methylpropyl acetate, 9CI, 2-Methylpropyl ethanoate, 2-Methylpropyl ethanoic acid, Acetate d'isobutyle, Acetate, 2-methylpropyl ester, Acetate, isobutyl ester, Acetic acid d'isobutyle, Acetic acid, 2-methylpropyl ester, Acetic acid, isobutyl ester, b-Methylpropyl ethanoate, b-Methylpropyl ethanoic acid, beta -Methylpropyl ethanoate, Beta-methylpropyl ethanoate, beta-Methylpropyl ethanoic acid, Essigsaeureisobutylester, FEMA 2175, I-butyl acetate, I-butyl acetic acid, Isobutyl acetate, Isobutyl acetate [UN1213] [Flammable liquid], Isobutyl acetate FCC, Isobutyl acetate, 8CI, Isobutyl ethanoate, Isobutyl ethanoic acid, Isobutylacetat, Isobutylazetat, Isobutylester kyseliny octove, β-methylpropyl ethanoate, β-methylpropyl ethanoic acid, beta-Methylpropyl ethanoate, Β-methylpropyl ethanoate, Β-methylpropyl ethanoic acid, 2-Methylpropyl acetic acid, 2-Methylpropyl acetate, 9ci, Isobutyl acetate, 8ci, Isobutyl acetic acid, Isobutylacetate, 2-methylpropyl acetate, acetic-acid-isobutyl-ester, isobutyl acetate
Substituent Name	Acetate salt, Carboxylic acid ester, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound
Esol Class	Very soluble
Functional Groups	COC(C)=O
Compound Name	Isobutyl acetate
Kingdom	Organic compounds
Prediction Hob Swissadme	0.0
Exact Mass	116.084
Formal Charge	0.0
Monoisotopic Mass	116.084
Hydrogen Bond Acceptor Count	2.0
Molecular Weight	116.16
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	0.0
Total Bond Stereocenter Count	0.0
Molecular Framework	Aliphatic acyclic compounds
Lipinski Rule Of 5	True
Esol	-1.4835919999999998
Inchi	InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
Smiles	CC(C)COC(=O)C
Nring	0.0
Np Classifier Biosynthetic Pathway	Fatty acids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Taxonomy Direct Parent	Carboxylic acid esters
Np Classifier Superclass	Fatty esters

1. Outgoing r'ship FOUND_IN to/from Ananas Comosus (Plant) Rel Props:Source_db:fooddb_chem_all
2. Outgoing r'ship FOUND_IN to/from Annona Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699846
3. Outgoing r'ship FOUND_IN to/from Callistemon Citrinus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700935
4. Outgoing r'ship FOUND_IN to/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all
5. Outgoing r'ship FOUND_IN to/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700375
6. Outgoing r'ship FOUND_IN to/from Cucumis Melo (Plant) Rel Props:Source_db:fooddb_chem_all
7. Outgoing r'ship FOUND_IN to/from Cydonia Oblonga (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700360
8. Outgoing r'ship FOUND_IN to/from Ficus Carica (Plant) Rel Props:Source_db:fooddb_chem_all
9. Outgoing r'ship FOUND_IN to/from Fragaria Vesca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3095
10. Outgoing r'ship FOUND_IN to/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all
11. Outgoing r'ship FOUND_IN to/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all
12. Outgoing r'ship FOUND_IN to/from Mandragora Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700991
13. Outgoing r'ship FOUND_IN to/from Muntingia Calabura (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700655
14. Outgoing r'ship FOUND_IN to/from Prunus Persica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150218
15. Outgoing r'ship FOUND_IN to/from Pyrus Communis (Plant) Rel Props:Source_db:fooddb_chem_all
16. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all
17. Outgoing r'ship FOUND_IN to/from Scutellaria Baicalensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643741
18. Outgoing r'ship FOUND_IN to/from Spondias Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699686
19. Outgoing r'ship FOUND_IN to/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698127
20. Outgoing r'ship FOUND_IN to/from Theobroma Cacao (Plant) Rel Props:Source_db:fooddb_chem_all
21. Outgoing r'ship FOUND_IN to/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
22. Outgoing r'ship FOUND_IN to/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all
23. Outgoing r'ship FOUND_IN to/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all

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Isobutyl acetate

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Phytochemical Properties

Associated Connections 23

Plant Connections 23