Phenethyl 2-methylbutyrate

PubChem CID: 520148

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Compound Synonyms	24817-51-4, Phenethyl 2-methylbutyrate, 2-Phenylethyl 2-methylbutanoate, phenethyl 2-methylbutanoate, Butanoic acid, 2-methyl-, 2-phenylethyl ester, 2-Phenylethyl 2-methylbutyrate, Phenylethyl 2-methylbutyrate, Benzylcarbinyl 2-methylbutyrate, Butyric acid, 2-methyl-, phenethyl ester, PHENYLETHYL-2-METHYLBUTYRATE, Phenylethyl 2-methylbutanoate, FEMA No. 3632, beta-Phenethyl alpha-methylbutanoate, beta-Phenylethyl alpha-methylbutanoate, 4D2I5SJ45Q, DTXSID2047567, FEMA 3632, EINECS 246-476-5, Phenethyl 2-methylbutyrate (natural), BRN 2266397, AI3-34503, DTXCID0027567, 2-PHENETHYL 2-METHYLBUTYRATE, PHENETHYL 2-METHYLBUTYRATE [FHFI], (+/-)-PHENETHYL 2-METHYLBUTYRATE, .BETA.-PHENYLETHYL 2-METHYLBUTYRATE, 2-PHENETHYL 2-METHYLBUTYRATE [FCC], PHENETHYL 2-METHYLBUTYRATE, (+/-)-, Benzyl carbinyl ethyl methyl acetate, UNII-4D2I5SJ45Q, starbld0009589, Fema3632, Phenylethyl 2-methyl butyrate, SCHEMBL872788, CHEMBL3183389, Tox21_302498, beta-Phenethyl alpha-methyl-butanoate, AKOS015841189, .beta.-Phenethyl .alpha.-methylbutanoate, BETA-PHENYLETHYL 2-METHYLBUTYRATE, NCGC00256759-01, AS-66811, CAS-24817-51-4, Butanoic acid,2-methyl-,2-phenylethyl ester, NS00020612, E79176, Phenethyl 2-methylbutyrate, >=95%, FCC, FG, Butyric acid, 2-methyl-, phenethyl ester (8CI), Q27259426
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	C1CCCCC1
Np Classifier Class	Wax monoesters
Deep Smiles	CCCC=O)OCCcccccc6))))))))))C
Heavy Atom Count	15.0
Classyfire Class	Fatty acyls
Description	Isolated from Mentha cardiaca, Alpinia officinarum (lesser galangal) and cider. Food flavouring ingredient. 2-Phenylethyl 2-methylbutanoate is found in alcoholic beverages and herbs and spices.
Scaffold Graph Node Level	C1CCCCC1
Classyfire Subclass	Fatty acid esters
Isotope Atom Count	0.0
Molecular Complexity	183.0
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-phenylethyl 2-methylbutanoate
Prediction Hob	1.0
Class	Fatty Acyls
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	3.5
Superclass	Lipids and lipid-like molecules
Subclass	Fatty acid esters
Gsk 4 400 Rule	True
Molecular Formula	C13H18O2
Scaffold Graph Node Bond Level	c1ccccc1
Prediction Swissadme	1.0
Inchi Key	KVKKTLBBYFABAZ-UHFFFAOYSA-N
Silicos It Class	Moderately soluble
Fcsp3	0.4615384615384615
Logs	-3.483
Rotatable Bond Count	6.0
Logd	3.364
Synonyms	2-Phenylethyl 2-methylbutanoate, 2-Phenylethyl 2-methylbutyrate, Benzylcarbinyl 2-methylbutyrate, Beta-phenethyl alpha-methylbutanoate, Beta-phenylethyl alpha-methylbutanoate, Butanoic acid, 2-methyl-, 2-phenylethyl ester, Butyric acid, 2-methyl-, phenethyl ester, FEMA 3632, Phenethyl 2-methylbutanoate, Phenethyl 2-methylbutyrate, Phenylethyl 2-methyl butyrate, phenylethyl 2-methylbutanoate, Phenylethyl 2-methylbutyrate, 2-Phenylethyl 2-methylbutanoic acid, beta-Phenethyl alpha-methylbutanoate, beta-Phenylethyl alpha-methylbutanoate, Phenylethyl 2-methylbutanoate, 2-methyl butanoic acid, 2-phenylethyl ester, 2-phenylethyi 2-methyl- butyrate, 2-phenylethyl 2-methylbutyrate, 2-phenylethyl 2-rnethylbutyrate, phenethyl 2-methylbutyrate, phenethyl-2-methylbutyrate
Esol Class	Soluble
Functional Groups	COC(C)=O
Compound Name	Phenethyl 2-methylbutyrate
Kingdom	Organic compounds
Prediction Hob Swissadme	1.0
Exact Mass	206.131
Formal Charge	0.0
Monoisotopic Mass	206.131
Hydrogen Bond Acceptor Count	2.0
Molecular Weight	206.28
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	1.0
Total Bond Stereocenter Count	0.0
Molecular Framework	Aromatic homomonocyclic compounds
Lipinski Rule Of 5	True
Esol	-3.205067
Inchi	InChI=1S/C13H18O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
Smiles	CCC(C)C(=O)OCCC1=CC=CC=C1
Nring	1.0
Np Classifier Biosynthetic Pathway	Fatty acids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Taxonomy Direct Parent	Fatty acid esters
Np Classifier Superclass	Fatty esters

1. Outgoing r'ship FOUND_IN to/from Abelmoschus Esculentus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701211
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117. Outgoing r'ship FOUND_IN to/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128
118. Outgoing r'ship FOUND_IN to/from Pueraria Montana (Plant) Rel Props:Reference:
119. Outgoing r'ship FOUND_IN to/from Rosa Gallica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643794
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123. Outgoing r'ship FOUND_IN to/from Vernicia Montana (Plant) Rel Props:Reference:

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Phenethyl 2-methylbutyrate

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Phytochemical Properties

Associated Connections 123

Plant Connections 123