Basic information
- Name:
Ethyl vanillate
- CAS No.:
617-05-0
- Molecular Structure:
- Formula:
- C10H12O4
- Molecular Weight:
- 196.22
- Synonyms:
- m-Anisic acid, 4-hydroxy-, ethyl ester;Benzoic acid, 4-hydroxy-3-methoxy-, ethyl ester;3-Methoxy-4-hydroxybenzoic acid, ethyl ester;Ethyl 4-hydroxy-3-methoxybenzoate;ethyl 4-hydroxy-3-methoxy-benzoate;3-10-00-01413 (Beilstein Handbook Reference);Vanillic acid, ethyl ester;4-Hydroxy-3-methoxybenzoic acid ethyl ester;4-Hydroxy-3-methoxybenzoic acid ethylester;
- EINECS:
- 210-503-9
- Density:
- 1.18 g/cm3
- Melting Point:
- 43-45ºC
- Boiling Point:
- 292 ºCat 760 mmHg
- Flash Point:
- 122.4ºC
- Appearance:
- Burnt coffee odor.
- Safety Description:
- 22-24/25 Details
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Chemistry
Molecular Structure of Ethyl vanillate (CAS NO.617-05-0):
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IUPAC Name: Ethyl 4-hydroxy-3-methoxybenzoate
Molecular Weight: 196.19988 [g/mol]
Molecular Formula: C10H12O4
XLogP3: 2.1
H-Bond Donor: 1
H-Bond Acceptor: 4
EINECS: 210-503-9
Product Categories: FINE Chemical & INTERMEDIATES; Aromatic Esters
Index of Refraction: 1.528
Molar Refractivity: 51.21 cm3
Molar Volume: 166.2 cm3
Surface Tension: 42.1 dyne/cm
Density: 1.18 g/cm3
Flash Point: 122.4 °C
Enthalpy of Vaporization: 55.28 kJ/mol
Boiling Point: 292 °C at 760 mmHg
Vapour Pressure: 0.00108 mmHg at 25 °C
Appearance: Burnt coffee odor.
Melting Point: 43-45 °C
Classification Code: Drug / Therapeutic Agent; TSCA Flag P [A commenced PMN (Premanufacture Notice) substance]
Toxicity Data With Reference
| 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. |
Safety Profile
Poison by intravenous route. Moderately toxic by ingestion and subcutaneous routes. When heated to decomposition it emits acrid smoke and irritating fumes.
Safety Information of Ethyl vanillate (CAS NO.617-05-0):
Safety Statements: 22-24/25
22: Do not breathe dust
24/25: Avoid contact with skin and eyes
RTECS: YW5425000
Specification
Ethyl vanillate (CAS NO.617-05-0), its Synonyms are 3-Methoxy-4-hydroxybenzoic acid, ethyl ester ; 4-Hydroxy-3-methoxybenzoic acid ethyl ester ; Ethyl 4-hydroxy-3-methoxybenzoate ; m-Anisic acid, 4-hydroxy-, ethyl ester ; Benzoic acid, 4-hydroxy-3-methoxy-, ethyl ester ; Vanillic acid, ethyl ester .