Ethyl homovanillate
Basic information
- CAS
60563-13-5- Standard SMILES
CCOC(=O)Cc1ccc(O)c(OC)c1- InChIKey
AWPMWZHWVKXADV-UHFFFAOYSA-N- Molecular formula
- C11H14O4
- Average molar mass
- 210.23 g/mol
- Monoisotopic mass
- 210.08920893
Names & identifiers
- Preferred name
- Ethyl homovanillate
- IUPAC
- ethyl 2-(4-hydroxy-3-methoxyphenyl)acetate
- English name
- Ethyl homovanillate
- Molecular formula
- C11H14O4
- Molecular weight
- 210.23
Names & synonyms
Ethyl homovanillate60563-13-5Ethyl 4-hydroxy-3-methoxyphenylacetate4-HYDROXY-3-METHOXYPHENYLACETIC ACID ETHYL ESTERK3SBN6E2A9DTXSID30209367EINECS 262-298-0ethyl-2-(4-hydroxy-3-methoxyphenyl)acetateFEMA NO. 4810RefChem:596209DTXCID50131858Ethyl-2-(4-hydroxy-3-methoxy-phenyl)acetate
Show more names
Ethyl homovallinateEthyl homovanillate,97%Homovanillic acid ethylEthyl homovanillate 97%ETHYL HOMOVANILLATE, 98+%HOMOVANILLIC ACID ETHYL ESTER4-HYDROXY-3-METHOXYPHENYLACETIETHYL 4-HYDROXY-3-METHOXY-PHENYLACETATE
262-298-0ethyl 2-(4-hydroxy-3-methoxyphenyl)acetateMFCD00009180Benzeneacetic acid, 4-hydroxy-3-methoxy-, ethyl ester3-methoxy-4-hydroxybenzeneacetic acid ethyl esterethyl 3-methoxy-4-hydroxy-phenylacetateethyl (4-hydroxy-3-methoxyphenyl)acetateethyl (4-hydroxy-3-
Database identifiers
- CAS
60563-13-5- PubChem CID
- 108965
- DTXSID
DTXSID30209367- ChEMBL
CHEMBL3747410- UNII
- K3SBN6E2A9
- EC Number
- 262-298-0
- Nikkaji
- J236.364J
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 205
Experimental & physicochemical properties
Solubility
Insoluble
(in ethanol)
Physical DescriptionSolid
Collision Cross Section140.3 Ų [M-H]-
Physicochemical properties
- Melting point
- 44 · 44-47 °C(lit.)
- Boiling point
- 180 · 180-185 °C14 mm Hg(lit.)
- Density
- 1.041 · 1.0410 (rough estimate)
- refractive index
- 1.4389 · 1.4389 (estimate)
- FEMA
- 4810 · 4810 | ETHYL-2-(4-HYDROXY-3-METHOXY-PHENYL)ACETATE
- Flash point
- 230 °F · >230 °F
- storage temp.
- Inert atmosphere,Room Temperature
- pka
- 9.88 · 9.88±0.20(Predicted)
- Appearance
- Colorless to light yellow Liquid
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 64 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29189900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
Use Classification
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Applications
Usesflavors and fragrances
General DescriptionEthyl homovanillate is a strong inhibitor of monoamine oxidase A (MAOA).
Upstream & downstream products
Upstream raw materials
Related reactions
24 records
Compound notes
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