Back to Compounds

Vanillin (PC001231)

Record Information
Version1.0
Creation date2018-05-02 13:01:58 UTC
Update date2018-05-04 14:07:57 UTC
FoodComEx IDPC001231
FoodDB RecordFDB000838
Chemical Information
NameVanillin
DescriptionConstituent of vanilla (Vanilla subspecies) and many other plants, e.g. Peru balsam, clove bud oil. Widely used flavouring agent especies in cocoa products. obtained from spent wood-pulp liquors. Vanillin is found in many foods, some of which are pomes, elderberry, common cabbage, and dock.
CAS Number121-33-5
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
2-Methoxy-4-formylphenolbiospider
3-Methoxy-4-hydroxybenzaldehydebiospider
4-Formyl-2-methoxyphenolbiospider
4-Hydroxy 3-methoxybenzaldehydeHMDB
4-Hydroxy-3-methoxy-benzaldehydebiospider
4-Hydroxy-3-methoxy-benzaldehyde-5-chlorovanillinHMDB
4-Hydroxy-3-methoxybenzaldehydeChEBI
4-Hydroxy-3-methoxybenzaldehyde (acd/name 4.0)HMDB
4-Hydroxy-5-methoxybenzaldehydebiospider
4-Hydroxy-m-anisaldehydebiospider
Benzaldehyde, 4-hydroxy-3-methoxy-biospider
FEMA 3107db_source
Lioxinbiospider
m-Anisaldehyde, 4-hydroxy-biospider
m-Methoxy-p-hydroxybenzaldehydebiospider
Methyl-protocatechualdehydeHMDB
Methylprotcatechuic aldehydeHMDB
Methylprotocatechuic aldehydebiospider
Oleo-resins vanillaHMDB
Oleo-resins vanilla-beanHMDB
Oleoresin vanillaHMDB
p-Hydroxy-m-methoxybenzaldehydebiospider
p-Vanillinbiospider
Protocatechualdehyde 3-methyl etherbiospider
VanilinHMDB
VanilineChEBI
VanillaHMDB
Vanilla oleoresinHMDB
Vanillaldehydedb_source
Vanillic aldehydebiospider
Vanillin (3-methoxy-4-hydroxy- benzaldehyde)HMDB
Vanillin (natural)HMDB
Vanillin (NF)HMDB
Vanillin sodium saltHMDB
Vanillin, USANdb_source
VanillineHMDB
ZimcoHMDB
Chemical FormulaC8H8O3
IUPAC name4-hydroxy-3-methoxybenzaldehyde
InChI IdentifierInChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
InChI KeyMWOOGOJBHIARFG-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC(C=O)=CC=C1O
Average Molecular Weight152.1473
Monoisotopic Molecular Weight152.047344122
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Hydroxybenzaldehyde
  • Anisole
  • Benzaldehyde
  • Benzoyl
  • Phenoxy compound
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Aryl-aldehyde
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Ether
  • Organooxygen compound
  • Aldehyde
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logP1.21HANSCH,C ET AL. (1995)
Experimental Water Solubility11 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Melting PointMp 77-79° (dimorph.)DFC
Foods of Origin
FoodContent Range AverageReference
FoodReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity Available1 to 2 mg
Delivery Time2 weeks
Storage Formpowder
Storage Conditions-18°C
StabilityNot Available
Purityunknown
Spectra
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Not AvailableNot Available
Commercial Vendors
AKSci G554
Glentham GP6341
MetaSci HMDB0012308
Sigma-Aldrich HMDB0012308
Toronto Research Chemicals V097500