121-33-5
Product Name:
Vanillin
Formula:
C8H8O3
Synonyms:
4-Hydroxy-3-methoxybenzaldehyde;Vanillic aldehyde;Vanillin;Vanillinum
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Vanillin appears as white or very slightly yellow needles. |
|---|---|
| Color/Form | White crystalline needles from water |
| Odor | Sweetish smell |
| Taste | Pleasant vanilla taste |
| Boiling Point | 545 °F at 760 mmHg (NTP, 1992) |
| Melting Point | 178 to 181 °F (NTP, 1992) |
| Flash Point | 153 °C (307 °F) - closed cup |
| Solubility | Slightly soluble (NTP, 1992) |
| Density | 1.056 at 68 °F (NTP, 1992) - Denser than water; will sink |
| Vapor Density | 5.2 (Air = 1) |
| Vapor Pressure | 1 mmHg at 225 °F (NTP, 1992) |
| LogP | log Kow = 1.37 |
| Stability/Shelf Life | SLOWLY OXIDIZES SOMEWHAT ON EXPOSURE TO MOIST AIR; AFFECTED BY LIGHT |
| Autoignition Temperature | >400 °C |
| Decomposition | When heated to decomposition it emits acrid smoke and irritating fumes. |
| Heat of Combustion | 914.1 kg cal at 20 °C |
| pH | Solutions are acid to litmus |
| Dissociation Constants | pKa = 7.4 at 25 °C |
| Collision Cross Section | 129.7 Ų [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)] |
| Kovats Retention Index | 1403 1386 1349 1354 1350 1365 1379 1348.8 1353.19 1357.77 1362.62 1367.56 1372.86 1378.46 1384.33 1347.9 1350 1447 1360 1360 1360 1361 1367 1389 1352 1360 1360 1347 1347 1350 1350 1386 1348 1348 1367.4 1372 1350 1366 1368 1354 1349 1363.9 1391 1349 1349 1392 1355 1392 1447 1361.8 1392 |
| Other Experimental Properties | Percent in "saturated" air: 0.00029 at 25 °C, 760 mm Hg |
| Chemical Classes | Biological Agents -> Plant Oils and Extracts |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H319:Serious eye damage/eye irritation |
| Precautionary Statement Codes |
P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P280:Wear protective gloves/protective clothing/eye protection/face protection. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P337+P313:IF eye irritation persists: Get medical advice/attention. |
COMPUTED DESCRIPTORS
| Molecular Weight | 152.15 g/mol |
|---|---|
| XLogP3 | 1.2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 152.047344113 g/mol |
| Monoisotopic Mass | 152.047344113 g/mol |
| Topological Polar Surface Area | 46.5 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 135 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Vanillin appears as white or very slightly yellow needles.