Butyl Formate

PubChem CID: 11614

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Compound Synonyms	BUTYL FORMATE, 592-84-7, n-Butyl formate, Formic acid, butyl ester, Butyl methanoate, n-Butyl methanoate, Formic acid butyl ester, FEMA No. 2196, Butylester kyseliny mravenci, UNII-0Y9MZ7VM9P, NSC 6969, Butylester kyseliny mravenci [Czech], EINECS 209-772-5, HCOO(CH2)3CH3, 0Y9MZ7VM9P, UN1128, BRN 1742108, CHEBI:88514, AI3-25265, FEMA 2916, NSC-6969, BUTYL FORMATE [FHFI], DTXSID2060468, 4-02-00-00028 (Beilstein Handbook Reference), UN 1128, N-butylformate, nButyl formate, nButyl methanoate, MFCD00003296, Butyl formate, 97%, Formic acid-butyl ester, WLN: VHO4, n-Butyl formate [UN1128] [Flammable liquid], SCHEMBL5847, Butyl formate, >=97%, FG, CHEMBL2270394, DTXCID1042576, NSC6969, BBL012218, STL163559, AKOS000120688, VS-03239, F0051, NS00012041, C21713, n-Butyl formate [UN1128] [Flammable liquid], Q734815, 209-772-5
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
Heavy Atom Count	7.0
Classyfire Class	Carboxylic acids and derivatives
Description	Flavouring agent. Butyl formate is found in pineapple and blackcurrant.
Classyfire Subclass	Carboxylic acid derivatives
Isotope Atom Count	0.0
Molecular Complexity	43.3
Database Name	cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Iupac Name	butyl formate
Prediction Hob	1.0
Class	Carboxylic acids and derivatives
Veber Rule	True
Classyfire Superclass	Organic acids and derivatives
Xlogp	1.4
Superclass	Organic acids and derivatives
Subclass	Carboxylic acid derivatives
Gsk 4 400 Rule	True
Molecular Formula	C5H10O2
Prediction Swissadme	0.0
Inchi Key	NMJJFJNHVMGPGM-UHFFFAOYSA-N
Silicos It Class	Soluble
Fcsp3	0.8
Logs	-1.059
Rotatable Bond Count	4.0
State	Liquid
Logd	0.89
Synonyms	Butyl formate, Butyl methanoate, Butylester kyseliny mravenci, FEMA 2916, Formic acid butyl ester, Formic acid, butyl ester, HCOO(CH2)3CH3, N-butyl formate, n-Butyl formate [UN1128] [Flammable liquid], N-butyl methanoate, FEMA no. 2196, N-Butyl formate, N-Butyl methanoate, Butyl methanoic acid, Formate butyl ester, Formate, butyl ester, N-Butyl formic acid, N-Butyl methanoic acid, Butyl formic acid, hcoo(CH2)3ch3, butyl formate, n-butyl formate
Esol Class	Very soluble
Functional Groups	COC=O
Compound Name	Butyl Formate
Kingdom	Organic compounds
Prediction Hob Swissadme	0.0
Exact Mass	102.068
Formal Charge	0.0
Monoisotopic Mass	102.068
Hydrogen Bond Acceptor Count	2.0
Molecular Weight	102.13
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	-1.0786245999999997
Inchi	InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3
Smiles	CCCCOC=O
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 Aconitum Ferox (Plant) Rel Props:Reference:
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29. Outgoing r'ship FOUND_IN to/from Bougainvillea Spectabilis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.794014
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47. Outgoing r'ship FOUND_IN to/from Myrsine Africana (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Plectranthus Glabratus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698226
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52. Outgoing r'ship FOUND_IN to/from Ribes Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all
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57. Outgoing r'ship FOUND_IN to/from Uncaria Africana (Plant) Rel Props:Reference:
58. Outgoing r'ship FOUND_IN to/from Wagatea Spicata (Plant) Rel Props:Reference:

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Butyl Formate

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Phytochemical Properties

Associated Connections 58

Plant Connections 58