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Butyl Acetate

PubChem CID: 31272

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Compound Synonyms Butyl acetate, N-BUTYL ACETATE, 123-86-4, Acetic acid, butyl ester, Butyl ethanoate, 1-Butyl acetate, Acetic Acid Butyl Ester, n-Butylacetate, n-Butyl ethanoate, Butylacetat, 1-acetoxybutane, Acetic acid n-butyl ester, Acetate de butyle, Butylacetaten, Octan n-butylu, Butile(acetati di), Butyl ester of acetic acid, n-Butyl acetate (natural), 1-Butanol, acetate, Butyle (acetate de), Butylazetat, CCRIS 2287, HSDB 152, Butylester kyseliny octove, NSC 9298, EINECS 204-658-1, CH3COO(CH2)3CH3, MFCD00009445, Essigsaeurebutylester, ACETIC ACID,BUTYL ESTER, BRN 1741921, DTXSID3021982, CHEBI:31328, AI3-00406, Essigsaeure-n-butylester, UNII-464P5N1905, NSC-9298, Butyl ester, acetic acid, BUTYL ACETATE [FCC], BUTYL ACETATE [FHFI], N-BUTYL ACETATE [MI], n-Butyl acetate, HPLC Grade, BUTYL ACETATE [MART.], BUTYL ESTER ACETIC ACID, DTXCID101982, BUTYL ACETATE [USP-RS], N-BUTYL ACETATE [HSDB], FEMA NO. 2174, EC 204-658-1, 4-02-00-00143 (Beilstein Handbook Reference), 1-Butylacetate, 464P5N1905, Butyl acetate, n-, BUTYL ACETATE (MART.), TRIBUTYL ACETYLCITRATE IMPURITY E [EP IMPURITY], BUTYL ACETATE (USP-RS), Butylacetat [German], Butylacetaten [Dutch], Octan n-butylu [Polish], Acetate de butyle [French], Butyle (acetate de) [French], Butile (acetati di), Butile (acetati di) [Italian], Butylester kyseliny octove [Czech], TRIBUTYL ACETYLCITRATE IMPURITY E (EP IMPURITY), nButyl acetate, Octan nbutylu, nButyl ethanoate, 1Butyl acetate, nBuOAc, AcOBu, BuOAc, n-BuOAc, Butyle(acetate de), normal-butyl acetate, Butyl acetate (OSHA), Acetic acid nbutyl ester, nButyl acetate (natural), BUTYL ACETATE (N), Acetic acid, n-butyl ester, FEMA NUMBER 2174, SCHEMBL14969, BUTYL ACETATE [INCI], WLN: 4OV1, n-Butyl acetate, ACS reagent, Butyl acetate, AR, 99.5%, Butyl acetate, LR, >=98%, CHEMBL284391, n-Butyl acetate (ACGIH:OSHA), n-Butyl acetate Biochemical grade, NSC9298, Butyl acetate, ampule of 100 mg, Butyl acetate, analytical standard, Butyl acetate, anhydrous, >=99%, Butyl acetate, for HPLC, 99.7%, n-Butyl acetate, analytical standard, Tox21_201052, n-Butyl acetate, Semiconductor Grade, STL282735, Butyl acetate, >=99%, FCC, FG, AKOS000120198, Butyl acetate, natural, >=98%, FG, Butyl acetate, ACS reagent, >=99.5%, Butyl acetate, ReagentPlus(R), 99.5%, NCGC00091573-01, NCGC00091573-02, NCGC00258605-01, CAS-123-86-4, A0024, A0228, Butyl acetate, SAJ first grade, >=98.0%, NS00009199, Butyl acetate, JIS special grade, >=99.0%, EN300-21265, n-Butylacetate 100 microg/mL in Acetonitrile, n-Butyl acetate [UN1123] [Flammable liquid], A805161, Q411073, F0001-0371, Butyl acetate, >=99.5%, suitable for atomic absorption spectrometry, Butyl acetate, United States Pharmacopeia (USP) Reference Standard, Butyl acetate, Pharmaceutical Secondary Standard, Certified Reference Material, 204-658-1, 8JZ
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 CCCCOC=O)C
Heavy Atom Count 8.0
Classyfire Class Carboxylic acids and derivatives
Description Flavouring ingredient used in apple flavours n-Butyl acetate, also known as butyl ethanoate, is an organic compound commonly used as a solvent in the production of lacquers and other products. It is also used as a synthetic fruit flavoring in foods such as candy, ice cream, cheeses, and baked goods. Butyl acetate is found in many types of fruit, where along with other chemicals it imparts characteristic flavors. Apples, especially of the Red Delicious variety, are flavored in part by this chemical. It is a colourless flammable liquid with a sweet smell of banana.
Classyfire Subclass Carboxylic acid derivatives
Isotope Atom Count 0.0
Molecular Complexity 68.9
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P00352
Iupac Name butyl acetate
Prediction Hob 1.0
Class Carboxylic acids and derivatives
Veber Rule True
Classyfire Superclass Organic acids and derivatives
Target Id NPT94
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 DKPFZGUDAPQIHT-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.8333333333333334
Logs -1.276
Rotatable Bond Count 4.0
State Liquid
Logd 1.138
Synonyms 1-Acetoxybutane, 1-Butanol, acetate, 1-Butyl acetate, 1-Butyl acetic acid, 1-Butylacetate, Acetate de butyle, Acetate N-butyl ester, Acetate, butyl ester, Acetic acid de butyle, Acetic acid n-butyl ester, Acetic acid, butyl ester, Butyl acetate, Butyl acetate, n-, Butyl acetic acid, Butyl ester OF acetate, Butyl ester of acetic acid, Butyl ethanoate, Butyl ethanoic acid, Butylacetat, Butylazetat, CH3COO(CH2)3CH3, Essigsaeure-N-butylester, Essigsaeurebutylester, n-Butyl acetate, N-Butyl acetic acid, n-Butyl ethanoate, N-Butyl ethanoic acid, n-Butylacetate, Acetic acid N-butyl ester, Butyl ester OF acetic acid, CH3COO(CH2)3ch3, N-Butyl ethanoate, N-Butyl acetate, N-Butylacetate, Acetic acid butyl ester, acetic acid butylester, butyl acetate, butyl-acetate, butylacetate, n-butyl 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 Butyl 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 -1.4175919999999997
Inchi InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
Smiles CCCCOC(=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

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  • 148. Outgoing r'ship FOUND_IN to/from Vitis Repens (Plant) Rel Props:Reference:
  • 149. Outgoing r'ship FOUND_IN to/from Vitis Rugosa (Plant) Rel Props:Reference:
  • 150. Outgoing r'ship FOUND_IN to/from Vitis Setosa (Plant) Rel Props:Reference:
  • 151. Outgoing r'ship FOUND_IN to/from Vitis Silvestris (Plant) Rel Props:Reference:
  • 152. Outgoing r'ship FOUND_IN to/from Vitis Tomentosa (Plant) Rel Props:Reference:
  • 153. Outgoing r'ship FOUND_IN to/from Vitis Trifolia (Plant) Rel Props:Reference:
  • 154. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 155. Outgoing r'ship FOUND_IN to/from Vitis Vulpina (Plant) Rel Props:Reference:
  • 156. Outgoing r'ship FOUND_IN to/from Wisteria Sinensis (Plant) Rel Props:Reference:
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