Acetic acid, 3-methylphenyl ester
PubChem CID: 67406
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| Compound Synonyms | M-TOLYL ACETATE, m-Cresyl acetate, 122-46-3, Cresatin, m-Acetoxytoluene, Acetic acid, 3-methylphenyl ester, 3-Methylphenyl acetate, m-Cresol acetate, Acetic acid m-tolyl ester, Metacresol acetate, Cresatin-Sulzberger, Kresatin, m-Methylphenyl acetate, Acetic acid 3-methylphenyl ester, Acetylmetacresol, Acetic acid, m-tolyl ester, Cresatin Metacresylacetate, 3-Acetoxytoluene, Acetic acid m-cresol ester, Acetic Acid m-Cresyl Ester, 3-Methylphenol acetate, NSC 4795, 73UDH1DF0R, DTXSID7046041, NSC-4795, NCGC00159365-02, NCGC00159365-04, DTXCID5026041, (3-methylphenyl) acetate, CAS-122-46-3, meta-Cresyl acetate, UNII-73UDH1DF0R, CRESYL ACETATE, M-, 3-Tolyl acetate, Acetic acid, m-methylphenyl ester, meta-cresyl-acetate, 3-Methylphenyl ester of acetic acid, EINECS 204-546-2, AI3-04169, METACRESYL ACETATE, m-Tolyl acetate, 97%, META-CRESOL ACETATE, bmse000736, m-Cresol acetic acid ester, SCHEMBL280618, M-CRESYL ACETATE [MI], CHEMBL447986, NSC4795, CHEBI:134772, HMS3264O10, METACRESYL ACETATE [VANDF], Pharmakon1600-01506049, HY-B0948, Tox21_111606, MFCD00041910, NSC759321, s4573, AKOS015995365, Tox21_111606_1, CCG-213991, NSC-759321, NCGC00159365-03, AS-61317, SBI-0207077.P001, DB-041671, A0659, NS00012122, I10260, AB01563372_01, A804900, SR-01000872755, SR-01000872755-1, BRD-K33442414-001-01-8, BRD-K33442414-001-02-6, Q27266207, InChI=1/C9H10O2/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H |
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| 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 |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 142.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3-methylphenyl) acetate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | OTGAHJPFNKQGAE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | m-cresol acetate |
| Esol Class | Soluble |
| Functional Groups | cOC(C)=O |
| Compound Name | Acetic acid, 3-methylphenyl ester |
| 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 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H10O2/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H3 |
| Smiles | CC1=CC(=CC=C1)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Cupressus Macrocarpa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712042 - 2. Outgoing r'ship
FOUND_INto/from Lavandula Stoechas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1642800 - 3. Outgoing r'ship
FOUND_INto/from Mentha Pulegium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1642800