Anisyl acetate
PubChem CID: 7695
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| Compound Synonyms | 4-Methoxybenzyl acetate, Anisyl acetate, 104-21-2, (4-methoxyphenyl)methyl acetate, Cassie ketone, P-METHOXYBENZYL ACETATE, Benzyl alcohol, p-methoxy-, acetate, p-Methoxybenzyl alcohol acetate, Anisyl acetate (natural), Anisyl acetate, p-isomer, 4-Methoxybenzenemethanol, acetate, Benzenemethanol, 4-methoxy-, 1-acetate, Benzenemethanol, 4-methoxy-, acetate, FEMA No. 2098, 4-Methoxybenzenenemethyl acetate, Acetic Acid 4-Methoxybenzyl Ester, Methoxybenzyl acetate, p-, UNII-2GEC7KBO31, 4-Anisyl acetate, 2GEC7KBO31, MFCD00038509, DTXSID1044770, Acetic acid p-methoxybenzyl ester, Acetic Acid Anisyl Ester, EINECS 203-185-8, NSC 46102, NSC-46102, ANISYL ACETATE [FCC], ANISYL ACETATE [FHFI], AI3-04097, DTXCID9024770, 4-METHOXYBENZENEMETHANOL ACETATE, p-anisyl acetate, ar-anisyl acetate, DSSTox_CID_24770, DSSTox_RID_82370, DSSTox_GSID_47470, SCHEMBL112518, CHEMBL3184606, FEMA 2098, CHEBI:193729, NSC46102, Anisyl acetate, natural, 97%, FG, Tox21_301116, Tox21_302726, AC8426, BBL027940, STL146652, Anisyl acetate, >=97%, FCC, FG, AKOS005720839, CS-W017197, FA01894, NCGC00248293-01, NCGC00255016-01, NCGC00256867-01, CAS-104-21-2, SY033222, VS-08628, CAS-1331-83-5, DB-059111, A0886, Benzyl alcohol, p-methoxy-, acetate (8CI), NS00011985, Q2823825, 215-562-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COcccccc6))COC=O)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Found in fruits, Bourbon vanilla and Tahiti vanilla. It is used in flavour industry. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzyloxycarbonyls |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 160.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4-methoxyphenyl)methyl acetate |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.9 |
| Superclass | Benzenoids |
| Subclass | Benzyloxycarbonyls |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | HFNGYHHRRMSKEU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | 4-Methoxybenzenemethanol, acetate, 4-Methoxybenzenenemethyl acetate, 4-Methoxybenzyl acetate, Acetic acid p-methoxybenzyl ester, Anisyl acetate, Anisyl acetate, p-isomer, Benzenemethanol, 4-methoxy-, 1-acetate, Benzenemethanol, 4-methoxy-, acetate, Benzyl alcohol, p-methoxy-, acetate, Benzyl alcohol, p-methoxy-, acetate (8CI), Cassie ketone, FEMA 2098, Methoxybenzyl acetate, p-, P-methoxybenzyl acetate, P-methoxybenzyl alcohol acetate, 4-Methoxybenzyl acetic acid, Acetic acid P-methoxybenzyl ester, Anisyl acetate, P-isomer, Benzyl alcohol, P-methoxy-, acetate, Benzyl alcohol, P-methoxy-, acetate (8ci), P-Methoxybenzyl acetate, P-Methoxybenzyl alcohol acetate, (4-Methoxyphenyl)methyl acetic acid, anisyl acetate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O, cOC |
| Compound Name | Anisyl acetate |
| Kingdom | Organic compounds |
| Exact Mass | 180.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 180.2 |
| 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 |
| Inchi | InChI=1S/C10H12O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3 |
| Smiles | CC(=O)OCC1=CC=C(C=C1)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzyloxycarbonyls |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1682