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Hexyl phenylacetate

PubChem CID: 221691

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Compound Synonyms Hexyl phenylacetate, hexyl 2-phenylacetate, 5421-17-0, Benzeneacetic acid, hexyl ester, n-Hexyl phenylacetate, Hexyl benzeneacetate, Hexyl alpha-toluate, Phenylacetic acid hexyl ester, FEMA No. 3457, FEMA 3457, UNII-9OMY0L6TTU, 9OMY0L6TTU, Acetic acid, phenyl-, hexyl ester, NSC 6652, NSC-6652, EINECS 226-537-2, HEXYL .ALPHA.-TOLUATE, AI3-22219, DTXSID1063859, HEXYL PHENYLACETATE [FHFI], hexylphenylacetat, hexyl phenyl acetate, SCHEMBL872994, DTXCID1041635, NSC6652, CHEBI:191568, NS00021202, Q27272831, 226-537-2
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 CCCCCCOC=O)Ccccccc6
Heavy Atom Count 16.0
Classyfire Class Benzene and substituted derivatives
Description Flavouring ingredient. Hexyl phenylacetate is found in tea.
Scaffold Graph Node Level C1CCCCC1
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 hexyl 2-phenylacetate
Prediction Hob 1.0
Class Benzene and substituted derivatives
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 4.2
Superclass Benzenoids
Gsk 4 400 Rule True
Molecular Formula C14H20O2
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 1.0
Inchi Key MTAHGWGAEGVCLS-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.5
Logs -4.501
Rotatable Bond Count 8.0
Logd 4.007
Synonyms Acetic acid, phenyl-, hexyl ester, Benzeneacetic acid, hexyl ester, FEMA 3457, Hexyl alpha-toluate, Hexyl benzeneacetate, Hexyl phenylacetate, N-hexyl phenylacetate, Phenylacetic acid hexyl ester, Hexyl phenylacetic acid, N-Hexyl phenylacetate, Hexyl 2-phenylacetic acid, hexyl phenylacetate
Esol Class Soluble
Functional Groups COC(C)=O
Compound Name Hexyl phenylacetate
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 220.146
Formal Charge 0.0
Monoisotopic Mass 220.146
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 220.31
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -3.6329344
Inchi InChI=1S/C14H20O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3
Smiles CCCCCCOC(=O)CC1=CC=CC=C1
Nring 1.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Benzene and substituted derivatives
Np Classifier Superclass Fatty esters

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