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p-CRESYL ACETATE

PubChem CID: 8797

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Compound Synonyms p-Tolyl acetate, p-Cresyl acetate, 140-39-6, Acetic acid, 4-methylphenyl ester, 4-Tolyl acetate, p-Acetoxytoluene, 4-Methylphenyl acetate, Narceol, 4-Acetoxytoluene, p-Cresol acetate, Cresyl acetate, Paracresyl acetate, p-Tolyl ethanoate, Acetic acid, p-tolyl ester, P-METHYLPHENYL ACETATE, (4-methylphenyl) acetate, Tolylacetate, Cresylic acetate, p-, FEMA No. 3073, p-Cresylic acetate, NSC 43244, P-Tolyacetate, para-tolyl acetate, EINECS 205-413-1, BRN 1908125, 42I5PWW20C, DTXSID0046567, AI3-01266, MFCD00008703, NSC-43244, NSC-65594, Acetic acid p-cresyl ester, Acetic Acid p-Tolyl Ester, CHEBI:9627, P-CRESYL ACETATE [FCC], P-TOLYL ACETATE [FHFI], DTXCID8026567, acetic acid 4-methylphenyl ester, 4-06-00-02112 (Beilstein Handbook Reference), NCGC00166232-01, WLN: 1VOR D1, p-tolylacetate, para-cresyl acetate, CAS-140-39-6, Cresyl acetate, p-, UNII-42I5PWW20C, pAcetoxytoluene, Humibid, 4Acetoxytoluene, pCresol acetate, pCresyl acetate, Acetyl pcresol, pTolyl ethanoate, 4Tolyl acetate, pCresylic acetate, Cresylic acetate, p, pMethylphenyl acetate, 4Methylphenyl acetate, p-Cresyl acetate fcc, (p-tolyl)-Acetic acid, p-Tolyl acetate, 99%, Acetic acid, ptolyl ester, PARA- TOLYL ACETATE, 4-Methyl-Benzeneacetic acid, NCIOpen2_000107, SCHEMBL280615, CHEMBL501246, Acetic acid, 4methylphenyl ester, FEMA 3073, acetic acid 4-methyl-phenyl ester, p-Tolyl acetate, >=98%, FCC, NSC43244, NSC65594, Tox21_112361, Tox21_302350, STK001714, AKOS005374351, Tox21_112361_1, Benzeneacetic acid, 4-methyl- (9CI), NCGC00166232-02, NCGC00255676-01, SY051758, A0670, CS-0153052, NS00006727, C01963, F19619, Q27108451, 205-413-1
Ghose Rule False
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
Deep Smiles CC=O)Occcccc6))C
Heavy Atom Count 11.0
Classyfire Class Phenol esters
Description Present in essential oils of wallflower, cananga and ylang-ylang. Flavouring ingredient. p-Tolyl acetate is found in herbs and spices.
Scaffold Graph Node Level C1CCCCC1
Isotope Atom Count 0.0
Molecular Complexity 134.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P02545
Iupac Name (4-methylphenyl) acetate
Prediction Hob 1.0
Class Phenol esters
Veber Rule True
Classyfire Superclass Benzenoids
Target Id NPT483
Xlogp 2.1
Superclass Benzenoids
Gsk 4 400 Rule True
Molecular Formula C9H10O2
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key CDJJKTLOZJAGIZ-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.2222222222222222
Logs -4.122
Rotatable Bond Count 2.0
Logd 2.575
Synonyms (4-Methylphenyl)acetic acid, (P-Tolyl)-acetic acid, (p-tolyl)acetic acid, 4-Acetoxytoluene, 4-Methyl-benzeneacetic acid, 4-Methylbenzeneacetic acid, 4-Methylbenzoic acid methyl ester, 4-Methylphenyl acetate, 4-Tolyl acetate, Acetic acid p-cresyl ester, Acetic acid, (p-tolyl)-, Acetic acid, 4-methylphenyl ester, Acetic acid, p-tolyl ester, Benzeneacetic acid, 4-methyl-, Benzeneacetic acid, 4-methyl- (9CI), Cresyl acetate, Cresyl acetate, p-, Cresylic acetate, p-, FEMA 3073, Narceol, P-acetoxytoluene, P-cresol acetate, P-cresyl acetate, P-cresyl acetate FCC, P-Cresyl acetic acid, P-cresylic acetate, P-methylphenyl acetate, P-methylphenylacetic acid, P-tolyacetate, P-Tolyacetic acid, p-Tolyl acetate, P-tolyl ethanoate, P-tolylacetic acid, Paracresyl acetate, Tolylacetate, p-Cresyl acetate, p-Tolyacetate, p-Cresyl acetic acid, p-Tolyacetic acid, p-Tolyl acetic acid, (P-Tolyl)acetic acid, Acetic acid P-cresyl ester, Acetic acid, P-tolyl ester, Benzeneacetic acid, 4-methyl- (9ci), P-Acetoxytoluene, P-Cresol acetate, P-Cresyl acetate FCC, P-Cresylic acetate, P-Methylphenyl acetate, P-Methylphenylacetic acid, P-Tolyl ethanoate, P-Tolylacetic acid, 4-Cresyl acetate, Para-cresyl acetate, Tolylacetic acid, p-cresyl acetate, p-tolyl acetate
Esol Class Soluble
Functional Groups cOC(C)=O
Compound Name p-CRESYL ACETATE
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 150.068
Formal Charge 0.0
Monoisotopic Mass 150.068
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 150.17
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 -2.3720337636363635
Inchi InChI=1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3
Smiles CC1=CC=C(C=C1)OC(=O)C
Nring 3.0
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Phenol esters

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