2-Methoxybenzaldehyde
PubChem CID: 8658
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| Compound Synonyms | 2-METHOXYBENZALDEHYDE, o-Anisaldehyde, 135-02-4, Benzaldehyde, 2-methoxy-, o-Methoxybenzaldehyde, 2-Anisaldehyde, Salicylaldehyde methyl ether, 6-Methoxybenzaldehyde, 2-methoxy-benzaldehyde, 2-Methoxybenzenecarboxaldehyde, Formylanisole, o-, Benzaldehyde, o-methoxy-, 2-Methoxyphenylformaldehyde, EINECS 205-171-7, UNII-7CP821WF2W, MFCD00003308, NSC 58960, BRN 0606301, 7CP821WF2W, o-methoxy benzaldehyde, o-methoxy-benzaldehyde, DTXSID1051690, O-FORMYLANISOLE, O-Anisaldehyde, 8CI, 2-Methoxy benzaldehyde, AI3-01375, NSC-58960, O-ANISALDEHYDE [FHFI], METHOXYBENZALDEHYDE, O-, DTXCID0030245, FEMA NO. 4077, O-ANISALDEHYDE [USP-RS], 4-08-00-00180 (Beilstein Handbook Reference), O-METHOXYBENZALDEHYDE [FHFI], ortho-anisaldehyde, O-ANISALDEHYDE (USP-RS), oAnisaldehyde, 2Anisaldehyde, o -anisaldehyde, orthoanisaldehyde, 0-anisaldehyde, o- Anisaldehyde, Formylanisole, o, oMethoxybenzaldehyde, methoxy benzaldehyde, 6Methoxybenzaldehyde, NSC58960, Benzaldehyde, omethoxy, orthomethoxybenzaldehyde, Benzaldehyde, 2methoxy, 2Methoxyphenylformaldehyde, o-Anisaldehyde, >=97%, (2'-methoxyphenyl)methanone, 2Methoxybenzenecarboxaldehyde, SCHEMBL66490, 2-Methoxybenzaldehyde, 98%, CHEMBL396295, o-Anisaldehyde, >=97%, FG, 2-Methoxybenzaldehyde (Standard), CHEBI:172139, GCA24849, Tox21_303774, HY-77995R, STK199251, o-Anisaldehyde, 2-Methoxybenzaldehyde, AKOS000119747, AB00311, CS-W018515, FA59855, NCGC00357066-01, 2-Methoxybenzaldehyde, analytical standard, AS-13064, CAS-135-02-4, HY-77995, SY001108, DB-014136, o-Anisaldehyde, Salicylaldehyde methyl ether, A0479, NS00011981, EN300-16099, D71156, 2-Methoxybenzaldehyde, Salicylaldehyde methyl ether, Q18465935, Z53833342, F0913-0491, o-Anisaldehyde, United States Pharmacopeia (USP) Reference Standard |
|---|---|
| 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 | O=Ccccccc6OC |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Present in cinnamon (Cinnamomum zeylanicum). Flavouring ingredient Anisaldehyde, or anisic aldehyde, is an organic compound that consists of a benzene ring substituted with an aldehyde and a methoxy group. It is a clear colorless liquid with a strong aroma. It comes in 3 varieties, ortho, meta, and para in which the two functional groups (methoxy and aldehyde) are alpha, beta, and gamma, respectively to each other. The unmodified term anisaldehyde generally refers to the para isomer. Anisaldehyde is found in anise, from which it gets its name. It is similar in structure to vanillin. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoyl derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 112.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O01945, P31648 |
| Iupac Name | 2-methoxybenzaldehyde |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.7 |
| Superclass | Benzenoids |
| Subclass | Benzoyl derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H8O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | PKZJLOCLABXVMC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 2-Anisaldehyde, 2-Methoxy-benzaldehyde, 2-Methoxybenzenecarboxaldehyde, 2-Methoxyphenylformaldehyde, 6-Methoxybenzaldehyde, Benzaldehyde, 2-methoxy-, Benzaldehyde, o-methoxy-, Formylanisole, o-, o-Anisaldehyde, 8CI, O-Formylanisole, O-Methoxy-benzaldehyde, o-Methoxybenzaldehyde, Salicylaldehyde methyl ether, O-Anisaldehyde, 8ci, O-Methoxybenzaldehyde, o-anisaldehyde |
| Esol Class | Soluble |
| Functional Groups | cC=O, cOC |
| Compound Name | 2-Methoxybenzaldehyde |
| Kingdom | Organic compounds |
| Exact Mass | 136.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 136.15 |
| 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/C8H8O2/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3 |
| Smiles | COC1=CC=CC=C1C=O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoyl derivatives |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16786497 - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.956802