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p-Anisaldehyde

PubChem CID: 31244

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Compound Synonyms 4-Methoxybenzaldehyde, 123-11-5, P-ANISALDEHYDE, Anisic aldehyde, Anisaldehyde, p-Methoxybenzaldehyde, Benzaldehyde, 4-methoxy-, Aubepine, 4-Anisaldehyde, p-Formylanisole, Crategine, Obepin, p-Anisic aldehyde, para-anisaldehyde, 4-Methoxy-benzaldehyde, Formylanisole, p-, anisal, Caswell No. 051E, FEMA No. 2670, MFCD00003385, NSC 5590, CCRIS 821, 4-methoxy benzaldehyde, para-methoxybenzaldehyde, p-Methoxybenzaldehyde (natural), HSDB 2641, EINECS 204-602-6, UNII-9PA5V6656V, p-methoxy benzaldehyde, DTXSID2026997, AI3-00223, 9PA5V6656V, NSC-5590, 50984-52-6, p-Methoxybenzaldehyde-13C6, CHEMBL161598, DTXCID906997, CHEBI:28235, EC 204-602-6, P-ANISALDEHYDE (USP-RS), P-ANISALDEHYDE [USP-RS], p-Anisaldehyde,p-Methoxybenzaldhyde, CAS-123-11-5, MEPYRAMINE MALEATE IMPURITY P (EP IMPURITY), MEPYRAMINE MALEATE IMPURITY P [EP IMPURITY], anisaldehyd, Anis aldehyde, FEMA 2670, 4-methoxybenzaldehye, 4-methoxybezaldehyde, EINECS 256-891-3, Anisaldehyde (para), P-Anisaldehyde,(S), 4-methoxylbenzaldehyde, p-Anisaldehyde, 8CI, 4-methoxybenzylaldehyde, BRN 0471382, p-Anisaldehyde, 98%, p-Anisaldehyde, Reagent, benzaldehyde, 4-methoxy, para-methoxy benzaldehyde, benzaldehyde, p-methoxy-, 4-(methyloxy)benzaldehyde, bmse010130, WLN: VHR DO1, SCHEMBL1100, P-ANISALDEHYDE [MI], 68894-36-0, MLS002152921, P-ANISALDEHYDE [HSDB], p-Methoxybenzylidenemalonitrile, 4-methoxybenzene carboxaldehyde, PARA- METHOXYBENZALDEHYDE, HY-Y0740R, 4-Methoxybenzaldehyde (Standard), NSC5590, HMS3039F08, p-Anisaldehyde, analytical standard, P-METHOXYBENZALDEHYDE [FCC], HY-Y0740, PXB44155, p-Anisaldehyde, natural, 98%, FG, P-METHOXYBENZALDEHYDE [FHFI], Tox21_201943, Tox21_303331, AC7808, BDBM50139370, s5086, STL194068, AKOS000118814, CCG-214805, CS-W020189, FM05674, p-Anisaldehyde (4-Methoxybenzaldehyde), p-Anisaldehyde, for synthesis, 98.0%, NCGC00090807-01, NCGC00090807-02, NCGC00257076-01, NCGC00259492-01, p-Anisaldehyde, >=97.5%, FCC, FG, AC-10379, CS-11005, SMR001224521, SY001689, DB-012818, A0480, A1674, BENZALDEHYDE,4-METHOXY MFC8 H8 O2, NS00003331, EN300-16096, 4-08-00-00252 (Beilstein Handbook Reference), A805017, Q174937, doi:10.14272/ZRSNZINYAWTAHE-UHFFFAOYSA-N.1, Z53833125, F2190-0575, p-Anisaldehyde, primary pharmaceutical reference standard, p-Anisaldehyde, certified reference material, TraceCERT(R), p-Anisaldehyde, United States Pharmacopeia (USP) Reference Standard, InChI=1/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H, 204-602-6
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
Np Classifier Class Simple phenolic acids
Deep Smiles COcccccc6))C=O
Heavy Atom Count 10.0
Classyfire Class Benzene and substituted derivatives
Description Found in anise oil, fennel and vanilla. 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 104.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P14679, P05177, P11509, P20852, P51649, P80404, P00352, P83916, P10828, P10275, P37231, P03372, Q03431, P31648
Iupac Name 4-methoxybenzaldehyde
Prediction Hob 1.0
Class Benzene and substituted derivatives
Veber Rule True
Classyfire Superclass Benzenoids
Target Id NPT741, NPT208, NPT240, NPT94
Xlogp 1.8
Superclass Benzenoids
Subclass Benzoyl derivatives
Gsk 4 400 Rule True
Molecular Formula C8H8O2
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key ZRSNZINYAWTAHE-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.125
Logs -2.0
Rotatable Bond Count 2.0
State Liquid
Logd 1.372
Synonyms 4-Anisaldehyde, Anisal, Anisaldehyde, Anisic aldehyde, Aubepine, Benzaldehyde, 4-methoxy-, Crategine, FEMA 2670, Formylanisole, p-, Obepin, p-Anisaldehyde, 8CI, p-Anisic aldehyde, p-Formylanisole, p-Methoxybenzaldehyde, para-Anisaldehyde, 4-Methoxy-benzaldehyde, p-Anisaldehyde, Para-anisaldehyde, 4-Anisaldehyde, 1,2,3,4,5,6-(14)C6-labeled, 4-Anisaldehyde, 18O-labeled, 4-Anisaldehyde, formyl-(14)C-labeled, 4-Methoxybenzaldehyde, P-Anisaldehyde, 8ci, 4-methox ybenzaldeh yde, 4-methoxybenzaldehyde, anisaldehyde, anisaldehyde solution, anisic aldehyde, p-anisaldehyde, p-methoxybenzaldehyde, p‐anisaldehyde
Substituent Name Methoxybenzene, Phenol ether, Benzoyl, Benzaldehyde, Anisole, Aryl-aldehyde, Alkyl aryl ether, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aldehyde, Aromatic homomonocyclic compound
Esol Class Soluble
Functional Groups cC=O, cOC
Compound Name p-Anisaldehyde
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
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
Esol -2.1049299999999995
Inchi InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
Smiles COC1=CC=C(C=C1)C=O
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Benzoyl derivatives
Np Classifier Superclass Phenolic acids (C6-C1)

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