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Substance Name: Ethyl vanillin [NF]
RN: 121-32-4
UNII: YC9ST449YJ
InChIKey: CBOQJANXLMLOSS-UHFFFAOYSA-N

Classification Codes

  • Mutation Data
  • Pharmaceutic Aid (Flavor)
  • Skin / Eye Irritant

Molecular Formula

  • C9-H10-O3

Molecular Weight

  • 166.175
 
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Names and Synonyms

Name of Substance

  • 3-Ethoxy-4-hydroxybenzaldehyde
  • Benzaldehyde, 3-ethoxy-4-hydroxy-
  • Ethyl vanillin
  • Ethyl vanillin [NF]

Synonyms

  • 2-Ethoxy-4-formylphenol
  • 3-Ethoxy-4-hydroxybenzaldehyde
  • 3-Ethoxyprotocatechualdehyde
  • 4-08-00-01765 (Beilstein Handbook Reference)
  • 4-Hydroxy-3-ethoxybenzaldehyde
  • AI3-00786
  • Benzaldehyde, 3-ethoxy-4-hydroxy-
  • Bourbonal
  • BRN 1073761
  • CCRIS 1346
  • EC 204-464-7
  • EINECS 204-464-7
  • Ethavan
  • Ethovan
  • Ethyl protal
  • Ethyl vanillin
  • Ethylprotal
  • Ethylprotocatechualdehyde-3-ethyl ether
  • Ethylprotocatechuic aldehyde
  • Ethylvanillin
  • FEMA No. 2464
  • HSDB 945
  • NSC 1803
  • Protocatechuic aldehyde ethyl ether
  • Quantrovanil
  • UNII-YC9ST449YJ
  • Vanilal
  • Vanillal
  • Vanillin, ethyl-
  • Vanirom
  • Vanirome

Systematic Names

  • 3-Ethoxy-4-hydroxybenzaldehyde
  • Benzaldehyde, 3-ethoxy-4-hydroxy-
  • Ethyl vanillin

Superlist Name

  • Ethyl vanillin

Registry Numbers

CAS Registry Number

  • 121-32-4

FDA UNII

  • YC9ST449YJ

System Generated Number

  • 0000121324

Structure Descriptors

InChI

1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3

InChIKey

CBOQJANXLMLOSS-UHFFFAOYSA-N

Smiles

CCOc1cc(ccc1O)C=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LDLo intravenous 760mg/kg (760mg/kg)   Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 238, Pg. 2576, 1954.
guinea pig LD50 intraperitoneal 1140mg/kg (1140mg/kg)   Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 238, Pg. 2576, 1954.
mouse LD50 intraperitoneal 750mg/kg (750mg/kg)   Clinical Toxicology. Vol. 10, Pg. 61, 1977.
rabbit LD50 skin > 7940mg/kg (7940mg/kg)   National Technical Information Service. Vol. OTS0534355,
rabbit LDLo oral 3gm/kg (3000mg/kg)   Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 29, Pg. 425, 1940.
rat LD50 oral 1590mg/kg (1590mg/kg)   FAO Nutrition Meetings Report Series. Vol. 44A, Pg. 39, 1967.
rat LDLo subcutaneous 1800mg/kg (1800mg/kg)   Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 29, Pg. 425, 1940.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 77.5 deg C   EXP
Boiling Point 294 deg C   EXP
log P (octanol-water) 1.58 (none)   EXP
Water Solubility 2820 mg/L 25 EXP
Henry's Law Constant 1.10E-10 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.27E-11 cm3/molecule-sec 25 EST

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