|
|
|
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
- All
- Classifications
- Links to Resources
- Names & Synonyms
- Registry Numbers
- Structure Descriptors
- Toxicity
- Physical Properties
Classification Codes
- Anticonvulsants
- Antimutagenic Agents
- Antioxidants
- Central Nervous System Agents
- Mutation Data
- Natural Product
- Pharmaceutic Aid (Flavor)
- Protective Agents
- Reproductive Effect
* denotes mobile formatted website
Links to Resources
NLM Resources (File Locators)
Regulatory Agencies (Superlist Locators)
Other Resources (Internet Locators)
Search for this InChIKey on the Web
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
1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3InChIKey
MWOOGOJBHIARFG-UHFFFAOYSA-NSmiles
c1(cc(ccc1O)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.