Vanillin - CAS 121-33-5

Catalog:	BB005126
Product Name:	Vanillin
CAS:	121-33-5
Synonyms:	4-hydroxy-3-methoxybenzaldehyde

Technical Data

IUPAC Name:	4-hydroxy-3-methoxybenzaldehyde
Description:	Vanillin is mostly used for flavoring foods.
Molecular Weight:	152.15
Molecular Formula:	C8H8O3
Canonical SMILES:	COC1=C(C=CC(=C1)C=O)O
InChI:	InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
InChI Key:	MWOOGOJBHIARFG-UHFFFAOYSA-N
Boiling Point:	170 °C at 15 mmHg
Melting Point:	81-83 °C
Flash Point:	147°C
Purity:	> 98%
Density:	1.06 g/cm³
Solubility:	Soluble in chloroform (slightly), ethyl acetate (slightly), methanol (slightly).
Appearance:	White to pale yellow crystalline or powder
Storage:	Keep container tightly closed in a dry and well-ventilated place.
Decomposition:	When heated to decomposition it emits acrid smoke and irritating fumes
MDL:	MFCD00006942
LogP:	1.21330
Quality Standard:	Enterprise Standard
pH:	Solutions are acid to litmus
Refractive Index:	1.555
Stability:	Stable. May discolour on exposure to light. Moisture-sensitive. Incompatible with strong oxidizing agents, perchloric acid.
Vapor Pressure:	1 mmHg at 225 °F

GHS Hazard Statement:	H317 (14.8%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement:	P261, P264, P272, P280, P302+P352, P305+P351+P338, P321, P333+P313, P337+P313, P363, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
33823243	20210601	Vanillin exerts therapeutic effects against hyperglycemia-altered glucose metabolism and purinergic activities in testicular tissues of diabetic rats	Reproductive toxicology (Elmsford, N.Y.)
32496054	20200720	Impact of E-Cigarette Liquid Flavoring Agents on Activity of Microsomal Recombinant CYP2A6, the Primary Nicotine-Metabolizing Enzyme	Chemical research in toxicology
29216766	20180901	Vanillin mitigates the adverse impact of cisplatin and methotrexate on rat kidneys	Human & experimental toxicology
29222099	20180215	Isolation of the (+)-Pinoresinol-Mineralizing Pseudomonas sp. Strain SG-MS2 and Elucidation of Its Catabolic Pathway	Applied and environmental microbiology
26296324	20161201	Altered hepatic mRNA expression of immune response-associated DNA damage in mice liver induced by potassium bromate: Protective role of vanillin	Environmental toxicology

Complexity:	135
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	152.047344113
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	152.047344113
Rotatable Bond Count:	2
Topological Polar Surface Area:	46.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2