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Substance Name: Vanillin [NF]
RN: 121-33-5
UNII: CHI530446X
InChIKey: MWOOGOJBHIARFG-UHFFFAOYSA-N

Note

  • On-line & Index Medicus search FLAVORING AGENTS (82-83).

Molecular Formula

  • C8-H8-O3

Molecular Weight

  • 152.1482
 

Classification Codes

  • Anticonvulsants
  • Antimutagenic Agents
  • Antioxidants
  • Central Nervous System Agents
  • Mutation Data
  • Natural Product
  • Pharmaceutic Aid (Flavor)
  • Protective Agents
  • Reproductive Effect

Names and Synonyms

Name of Substance

  • 4-Hydroxy-3-methoxybenzaldehyde
  • Benzaldehyde, 4-hydroxy-3-methoxy-
  • Vanillin
  • Vanillin [NF]

Synonyms

  • 2-Methoxy-4-formylphenol
  • 3-Methoxy-4-hydroxybenzaldehyde
  • 4-08-00-01763 (Beilstein Handbook Reference)
  • 4-Formyl-2-methoxyphenol
  • 4-Hydroxy-3-methoxybenzaldehyde
  • 4-Hydroxy-5-methoxybenzaldehyde
  • 4-Hydroxy-m-anisaldehyde
  • AI3-00093
  • Benzaldehyde, 4-hydroxy-3-methoxy-
  • BRN 0472792
  • CCRIS 2687
  • EC 204-465-2
  • EINECS 204-465-2
  • FEMA No. 3107
  • HSDB 1027
  • Lioxin
  • m-Anisaldehyde, 4-hydroxy-
  • Methylprotocatechuic aldehyde
  • NSC 15351
  • p-Hydroxy-m-methoxybenzaldehyde
  • p-Vanillin
  • Protocatechualdehyde 3-methyl ether
  • Protocatechualdehyde, methyl-
  • UNII-CHI530446X
  • Vanilla
  • Vanillaldehyde
  • Vanillic aldehyde
  • Vanillin
  • Vanillin (natural)
  • Vanilline
  • Zimco

Systematic Names

  • Benzaldehyde, 4-hydroxy-3-methoxy-
  • Vanillin

Superlist Name

  • Vanillin

Registry Numbers

CAS Registry Number

  • 121-33-5

FDA UNII

  • CHI530446X

Other Registry Numbers

  • 52447-63-9
  • 8014-42-4

System Generated Number

  • 0000121335

Structure Descriptors

InChI

1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

InChIKey

MWOOGOJBHIARFG-UHFFFAOYSA-N

Smiles

c1(cc(ccc1O)C=O)OC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LDLo intravenous 1320mg/kg (1320mg/kg) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

VASCULAR: ACUTE ARTERIAL OCCLUSION

VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION
Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 236, Pg. 2549, 1953.
guinea pig LD50 oral 1400mg/kg (1400mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.
mouse LC inhalation > 41700ug/kg/2 (41.7mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 45(6), Pg. 78, 1980.
mouse LD50 intraperitoneal 475mg/kg (475mg/kg)   FAO Nutrition Meetings Report Series. Vol. 44A, Pg. 78, 1967.
mouse LD50 oral 3925mg/kg (3925mg/kg) BEHAVIORAL: COMA

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
National Technical Information Service. Vol. OTS0536271,
rabbit LD50 skin > 5010mg/kg (5010mg/kg) GASTROINTESTINAL: PERITONITIS

BEHAVIORAL: FOOD INTAKE (ANIMAL)

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
National Technical Information Service. Vol. OTS0533712,
rabbit LDLo oral 3gm/kg (3000mg/kg)   Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 29, Pg. 425, 1940.
rat LC inhalation > 41700ug/kg/4 (41.7mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 45(6), Pg. 78, 1980.
rat LD skin > 2gm/kg (2000mg/kg) LIVER: "JAUNDICE, OTHER OR UNCLASSIFIED" National Technical Information Service. Vol. OTS0536272,
rat LD50 intraperitoneal 1160mg/kg (1160mg/kg)   Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 243, Pg. 609, 1956.
rat LD50 oral 1580mg/kg (1580mg/kg) BEHAVIORAL: COMA Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.
rat LD50 subcutaneous 1500mg/kg (1500mg/kg) SENSE ORGANS AND SPECIAL SENSES: MIOSIS (PUPILLARY CONSTRICTION): EYE

BEHAVIORAL: MUSCLE WEAKNESS

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
Revue Medicale de la Suisse Romande. Vol. 16, Pg. 449, 1896.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 81.5 deg C   EXP
Boiling Point 285 deg C   EXP
pKa Dissociation Constant 7.396 (none) 25 EXP
log P (octanol-water) 1.21 (none)   EXP
Water Solubility 1.10E+04 mg/L 25 EXP
Henry's Law Constant 2.15E-09 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.73E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.