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Vanillyl alcohol

PubChem CID: 62348

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Compound Synonyms Vanillyl alcohol, 498-00-0, 4-Hydroxy-3-methoxybenzyl alcohol, 4-(Hydroxymethyl)-2-methoxyphenol, Vanillic alcohol, Vanillin alcohol, 4-Hydroxy-3-methoxybenzenemethanol, Benzenemethanol, 4-hydroxy-3-methoxy-, 4-hydroxy-3-methoxybenzylalcohol, FEMA No. 3737, 4-Hydroxy-3-methoxyphenylmethanol, vanillol, 3-Methoxy-4-hydroxybenzyl alcohol, X7EA1JUA6M, NSC 3993, NSC-3993, 4-Hydroxy-3-methoxy-benzenemethanol, MFCD00004659, 4-Hydroxy-3-methoxyphenyl methanol, V0018, V 0018 (alcohol), EINECS 207-852-4, 4-HYDROXY-3-METHOXY-BENZYL ALCOHOL, AI3-24186, VANILLYL ALCOHOL [FHFI], CHEBI:18353, DTXSID20198074, V-0018, vanillylalcohol, 4-Hydroxy-3-methyoxybenzyl Alcohol, UNII-X7EA1JUA6M, 4-(hydroxymethyl)-2-methoxy-phenol, 4-HYDROXY-3-METHOXYBENZYLALCOHOL(VANILLICALCOHOL), VANILLYL-ALCOHOL, bmse000444, bmse010010, Vanillyl alcohol (Standard), Oprea1_448599, SCHEMBL62348, 4Hydroxy3methoxyphenylmethanol, 4Hydroxy3methoxybenzyl alcohol, 4Hydroxy3methoxybenzenemethanol, 4-hydroxymethyl-2-methoxyphenol, a,4-Dihydroxy-3-methoxytoluene, CHEMBL4297450, FEMA 3737, HY-N2067R, Benzenemethanol, 4hydroxy3methoxy, DTXCID50120565, NSC3993, Vanillyl alcohol, >=98%, FG, 4-hidroxy-3-methoxybenzyl alcohol, 4-Hydroxy-3-methyl benzyl alcohol, HY-N2067, BBL008880, s3859, STK801276, Vanillyl alcohol, analytical standard, 4-(Hydroxymethyl)-2-methoxyphenol #, AKOS000121367, CCG-266245, DB12087, DS-9418, FV02493, 4-Hydroxy-3-methoxybenzenemethanol, 9CI, 4-Hydroxy-3-methoxybenzyl alcohol, 98%, AC-11229, AC-34892, SY013849, DB-003487, CS-0018572, NS00018669, EN300-16637, C06317, D71248, V 0018, Q2510417, Z56347244, F0001-1299, 207-852-4, 4-Hydroxy-3-methoxy-benzenemethanol, 3-Methoxyl-4-hydroxybenzyl alcohol, 3-Methoxy-4-hydroxybenzenemethanol, Vanillic alcohol, p-(Hydroxymethyl)guaiacol
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 49.7
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Deep Smiles COcccCO))ccc6O
Heavy Atom Count 11.0
Classyfire Class Phenols
Description Constituent of Capsicum subspecies, flavouring ingredient. 4-Hydroxy-3-methoxybenzenemethanol is found in herbs and spices and fruits.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Methoxyphenols
Isotope Atom Count 0.0
Molecular Complexity 116.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 4-(hydroxymethyl)-2-methoxyphenol
Prediction Hob 1.0
Class Benzene and substituted derivatives
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 0.0
Superclass Benzenoids
Subclass Phenols and derivatives
Gsk 4 400 Rule True
Molecular Formula C8H10O3
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key ZENOXNGFMSCLLL-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.25
Logs -4.785
Rotatable Bond Count 2.0
State Solid
Logd 3.804
Synonyms 3-Methoxy-4-hydroxybenzyl alcohol, 4-(Hydroxymethyl)-2-methoxyphenol, 4-Hydroxy-3-methoxy-benzenemethanol, 4-HYDROXY-3-METHOXY-BENZYL ALCOHOL, 4-Hydroxy-3-methoxybenzenemethanol, 9CI, 4-Hydroxy-3-methoxybenzyl alcohol, 4-Hydroxy-3-methoxyphenyl methanol, 4-Hydroxy-3-methoxyphenylmethanol, a,4-Dihydroxy-3-methoxytoluene, Benzenemethanol, 4-hydroxy-3-methoxy-, FEMA 3737, V 0018 (alcohol), Vanillic alcohol, Vanillin alcohol, Vanillol, Vanillyl alcohol, Vanillyl-alcohol, 4-HYDROXY-3-methoxy-benzyl alcohol, 4-Hydroxy-3-methoxybenzenemethanol, 9ci, V 0018 (Alcohol), 4-Hydroxy-3-methoxybenzenemethanol, 4-hydroxymethyl-2-methoxyphenol, vanillyl alcohol
Substituent Name Methoxyphenol, Methoxybenzene, Phenol ether, Benzyl alcohol, Anisole, Alkyl aryl ether, Ether, Hydrocarbon derivative, Aromatic alcohol, Primary alcohol, Organooxygen compound, Alcohol, Aromatic homomonocyclic compound
Esol Class Very soluble
Functional Groups CO, cO, cOC
Compound Name Vanillyl alcohol
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 154.063
Formal Charge 0.0
Monoisotopic Mass 154.063
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 154.16
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 -1.0548593636363635
Inchi InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3
Smiles COC1=C(C=CC(=C1)CO)O
Nring 0.0
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Methoxyphenols

  • 1. Outgoing r'ship FOUND_IN to/from Acomastylis Elata (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Aralia Elata (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Athrixia Elata (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075
  • 5. Outgoing r'ship FOUND_IN to/from Chenopodium Album (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17019936
  • 6. Outgoing r'ship FOUND_IN to/from Delonix Elata (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Gastrodia Elata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Pelargonium Graveolens (Plant) Rel Props:Reference:ISBN:9788185042114
  • 9. Outgoing r'ship FOUND_IN to/from Pyrus Bourgaeana (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Pyrus Calleryana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Pyrus Communis (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Pyrus Cyadone (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Pyrus Pashia (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Pyrus Pyraster (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Pyrus Pyrifolia (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Pyrus Ussuriensis (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Pyrus X (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Yucca Elata (Plant) Rel Props:Reference:
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