Ethyl Vanillate - CAS 617-05-0

Catalog:	BB031234
Product Name:	Ethyl Vanillate
CAS:	617-05-0
Synonyms:	4-hydroxy-3-methoxybenzoic acid ethyl ester; ethyl 4-hydroxy-3-methoxybenzoate

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Computed Properties

IUPAC Name:	ethyl 4-hydroxy-3-methoxybenzoate
Description:	Ethyl Vanillate (CAS# 617-05-0) is a useful research chemical.
Molecular Weight:	196.20
Molecular Formula:	C10H12O4
Canonical SMILES:	CCOC(=O)C1=CC(=C(C=C1)O)OC
InChI:	InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3
InChI Key:	MWAYRGBWOVHDDZ-UHFFFAOYSA-N
Boiling Point:	108-110 °C (2 mmHg)
Melting Point:	39-41°C
Flash Point:	122.4°C
Density:	1.18 g/cm³
Appearance:	White powder
MDL:	MFCD00017269
LogP:	1.57750
Refractive Index:	1.528

Publication Number	Title	Priority Date
WO-2021198199-A1	Flavor composition	20200331
CN-111620764-A	Selective ether bond breaking method of aryl alkyl ether	20200324
US-10980756-B1	Methods of treatment	20200316
JP-2021130079-A	Liquid fixed quantity discharge device	20200218
WO-2021123793-A1	Population of particles for use in a non-combustible aerosol provision system	20191220

PMID	Publication Date	Title	Journal
22313772	20120101	Antioxidative properties of vanillic acid esters in multiple antioxidant assays	Bioscience, biotechnology, and biochemistry
20730965	20100801	Hedge mustard (Sisymbrium officinale): chemical diversity of volatiles and their antimicrobial activity	Chemistry & biodiversity
19459709	20090624	Fate of grape flavor precursors during storage on yeast lees	Journal of agricultural and food chemistry
17061835	20061101	Quantification of selected aroma-active compounds in Pinot noir wines from different grape maturities	Journal of agricultural and food chemistry
11600028	20011001	Quantitative gas chromatography-olfactometry carried out at different dilutions of an extract. Key differences in the odor profiles of four high-quality Spanish aged red wines	Journal of agricultural and food chemistry

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Related Functional Groups

Carbonyl Compounds

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	193
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	196.07355886
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	196.07355886
Rotatable Bond Count:	4
Topological Polar Surface Area:	55.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1