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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
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- Anticonvulsants
- Antimutagenic Agents
- Antioxidants
- Central Nervous System Agents
- Mutation Data
- Natural Product
- Pharmaceutic Aid (Flavor)
- Protective Agents
- Reproductive Effect
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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
InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3InChIKey
MWOOGOJBHIARFG-UHFFFAOYSA-NSmiles
COc1cc(C=O)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.