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Substance Name: Ethyl vanillate
RN: 617-05-0
UNII: V38JK4Z93O
InChIKey: MWAYRGBWOVHDDZ-UHFFFAOYSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • TSCA Flag P (a Commenced PMN (Premanufacture Notice) Substance)

Molecular Formula

  • C10-H12-O4

Molecular Weight

  • 196.201
 
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Names and Synonyms

Results Name

  • Ethyl vanillate

Name of Substance

  • Ethyl vanillate

Synonyms

  • 3-10-00-01413 (Beilstein Handbook Reference)
  • 3-Methoxy-4-hydroxybenzoic acid, ethyl ester
  • 4-Hydroxy-3-methoxybenzoic acid ethyl ester
  • AI3-06151
  • BRN 2100025
  • EINECS 210-503-9
  • Ethyl 4-hydroxy-3-methoxybenzoate
  • Ethyl vanillate
  • m-Anisic acid, 4-hydroxy-, ethyl ester
  • NSC 8513
  • UNII-V38JK4Z93O

Systematic Names

  • Benzoic acid, 4-hydroxy-3-methoxy-, ethyl ester
  • Ethyl vanillate
  • Vanillic acid, ethyl ester

Registry Numbers

CAS Registry Number

  • 617-05-0

FDA UNII

  • V38JK4Z93O

Other Registry Number

  • 1383616-21-4

System Generated Number

  • 0000617050

Structure Descriptors

InChI

1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3

InChIKey

MWAYRGBWOVHDDZ-UHFFFAOYSA-N

Smiles

c1(cc(c(O)cc1)OC)C(OCC)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 56mg/kg (56mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#06395,
rabbit LDLo oral 3gm/kg (3000mg/kg)   "Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 1, Pg. 138, 1955.
rat LD50 subcutaneous 2gm/kg (2000mg/kg)   "Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 1, Pg. 138, 1955.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 44 deg C   EXP
Boiling Point 292 deg C   EXP
log P (octanol-water) 2.310 (none)   EST
Atmospheric OH Rate Constant 1.20E-11 cm3/molecule-sec 25 EST

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