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Terpinene 4-acetate

PubChem CID: 20960

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Compound Synonyms Terpinene 4-acetate, 4-Terpinyl acetate, 4-TERPINENYL ACETATE, 4821-04-9, (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) acetate, 3-Cyclohexen-1-ol, 4-methyl-1-(1-methylethyl)-, acetate, 4-Terpineol acetate, p-Menth-1-en-4-ol, acetate, 1-Terpinen-4-ol acetate, 3-Cyclohexen-1-ol, 4-methyl-1-(1-methylethyl)-, 1-acetate, 302N85584M, 1-TERPINEN-4-YL ACETATE, DTXSID90884114, 1-(Isopropyl)-4-methylcyclohex-3-en-1-yl acetate, EINECS 225-395-9, (4,6,6-trimethyl-3-(2,6,6-trimethyl-3-(2,6,6-trimethyl-3-bicyclo(3.1.1)hept-1-enyl)-3-bicyclo(3.1.1)hept-1-enyl)-2-bicyclo(3.1.1)hept-4-enyl) acetate, [4,6,6-trimethyl-3-[2,6,6-trimethyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl)-3-bicyclo[3.1.1]hept-1-enyl]-2-bicyclo[3.1.1]hept-4-enyl] acetate, Terpin-4-yl acetate, Terpinen-4-yl acetate, Terpinene-4-yl acetate, Terpinen-4-ol, acetate, SCHEMBL9951564, CHEBI:184320, DTXCID001023584, UNII-302N85584M, (+/-)-TERPINENE 4-ACETATE, TERPINENE 4-ACETATE, (+/-)-, NS00047224, 1-Isopropyl-4-methyl-3-cyclohexen-1-yl acetate #, Q27255896, 1-ISOPROPYL-4-METHYLCYCLOHEX-3-EN-1-YL ACETATE
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 Menthane monoterpenoids, Monocyclic monoterpenoids
Deep Smiles CC=O)OCCCC=CC6))C))))CC)C
Heavy Atom Count 14.0
Classyfire Class Prenol lipids
Description (±)-p-menth-1-en-4-yl acetate is a member of the class of compounds known as menthane monoterpenoids. Menthane monoterpenoids are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes (±)-p-menth-1-en-4-yl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (±)-p-menth-1-en-4-yl acetate can be found in nutmeg, rosemary, sweet marjoram, and winter savory, which makes (±)-p-menth-1-en-4-yl acetate a potential biomarker for the consumption of these food products.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 253.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) acetate
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.8
Gsk 4 400 Rule True
Molecular Formula C12H20O2
Scaffold Graph Node Bond Level C1=CCCCC1
Prediction Swissadme 1.0
Inchi Key BFCBRSFYYLSTAA-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.75
Logs -2.877
Rotatable Bond Count 3.0
Logd 2.569
Synonyms (±)-p-Menth-1-en-4-ol acetate, (±)-p-Menth-1-en-4-yl acetate, 1-(Isopropyl)-4-methylcyclohex-3-en-1-yl acetate, 1-Isopropyl-4-methyl-3-cyclohexen-1-yl acetate, 1-Terpinen-4-ol acetate, 4-Methyl-1-(1-methylethyl)-3-cyclohexen-1-ol-acetate, 4-Terpinenyl acetate, 4-Terpineol acetate, p-Menth-1-en-4-ol, acetate, Terpinen-4-yl acetate, Terpinene 4-acetate, 4-terpinyl acetate, 4-terpinyl acetate (4), terpen-4-yl acetate, terpinen-4- yl acetate, terpinen-4-yl acetate, terpinen-4-yl acetate, terpinene-4-yl acetate
Esol Class Soluble
Functional Groups CC=C(C)C, COC(C)=O
Compound Name Terpinene 4-acetate
Prediction Hob Swissadme 1.0
Exact Mass 196.146
Formal Charge 0.0
Monoisotopic Mass 196.146
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 196.29
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.5977979999999996
Inchi InChI=1S/C12H20O2/c1-9(2)12(14-11(4)13)7-5-10(3)6-8-12/h5,9H,6-8H2,1-4H3
Smiles CC1=CCC(CC1)(C(C)C)OC(=O)C
Nring 1.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Monoterpenoids

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