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Substance Name: Methyl vanillate
RN: 3943-74-6
UNII: 2HXG8QSO3D
InChIKey: BVWTXUYLKBHMOX-UHFFFAOYSA-N
Note
- Isolated from Hovenia dulcis.
Classification Code
- TSCA Flag PMN (a Commenced PMN (Premanufacture Notice) Substance)
Molecular Formula
- C9-H10-O4
Molecular Weight
- 182.174
- All
- Links to Resources
- Names & Synonyms
- Registry Numbers
- Structure Descriptors
- Toxicity
- Physical Properties
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Names and Synonyms
Name of Substance
- Methyl vanillate
Synonyms
- 3-10-00-01410 (Beilstein Handbook Reference)
- 4-Hydroxy-3-methoxybenzoic acid methyl ester
- AI3-20212
- BRN 1369113
- EINECS 223-525-9
- Methyl 3-methoxy-4-hydroxybenzoate
- Methyl 4-hydroxy-3-methoxybenzoate
- Methyl vanillate
- NSC 74385
- UNII-2HXG8QSO3D
- Vanillic acid, methyl ester
Systematic Names
- Benzoic acid, 4-hydroxy-3-methoxy-, methyl ester
- Methyl vanillate
- Vanillic acid, methyl ester (8CI)
Registry Numbers
CAS Registry Number
- 3943-74-6
FDA UNII
- 2HXG8QSO3D
Other Registry Number
- 1220026-96-9
System Generated Number
- 0003943746
Structure Descriptors
InChI
InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3InChIKey
BVWTXUYLKBHMOX-UHFFFAOYSA-NSmiles
COC(=O)Toxicity
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 180mg/kg (180mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#06782, |
Physical Properties
| Physical Property | Value | Units | Temp (deg C) | Source |
|---|---|---|---|---|
| Melting Point | 64 | deg C | EXP | |
| Boiling Point | 286 | deg C | EXP | |
| log P (octanol-water) | 1.820 | (none) | EST | |
| Atmospheric OH Rate Constant | 1.04E-11 | cm3/molecule-sec | 25 | EST |
Physical property data is provided to ChemIDplus by SRC, Inc.