Basic information
- CAS
617-05-0- Standard SMILES
CCOC(=O)c1ccc(O)c(OC)c1- InChIKey
MWAYRGBWOVHDDZ-UHFFFAOYSA-N- Molecular formula
- C10H12O4
- Average molar mass
- 196.2 g/mol
- Monoisotopic mass
- 196.07355886
Overview
Ethyl vanillate is a methoxybenzoic acid.
Names & identifiers
- Preferred name
- Ethyl vanillate
- IUPAC
- ethyl 4-hydroxy-3-methoxybenzoate
- English name
- Ethyl 4-hydroxy-3-methoxybenzoate
- Molecular formula
- C10H12O4
- Molecular weight
- 196.2
Names & synonyms
Ethyl vanillateEthyl 4-hydroxy-3-methoxybenzoate4-Hydroxy-3-methoxybenzoic acid ethyl esterVANILLIC ACID, ETHYL ESTERBenzoic acid, 4-hydroxy-3-methoxy-, ethyl ester3-Methoxy-4-hydroxybenzoic acid, ethyl esterm-Anisic acid, 4-hydroxy-, ethyl esterNSC 8513EINECS 210-503-9UNII-V38JK4Z93OBRN 2100025V38JK4Z93O
Show more names
ERLOTINIBIM-UERLOTINIBIM-DEthyl VanillatEthyl vanilate2-IodoanillineEthylvanillate,97%RARECHEM AL BI 0101TIMTEC-BB SBB005892VANILIC ACID ETHYL ESTER
AI3-06151NSC-8513DTXSID20606703-10-00-01413 (Beilstein Handbook Reference)ETHYL-4-HYDROXY-3-METHOXYBENZOATERefChem:139072DTXCID30431004-Hydroxy-3-methoxybenzoate ethyl ester
Database identifiers
- CAS
617-05-0
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 193
Experimental & physicochemical properties
Flavoring AgentsEU Flavoring substances
Physicochemical properties
- Melting point
- 43 · 43-45°C
- Boiling point
- 108 · 108-110 °C (2 mmHg)
- Density
- 1.2166 · 1.2166 (rough estimate)
- refractive index
- 1.543 · 1.5430 (estimate)
- FLAVIS Number
- 9.798 · 09.798 | Ethyl vanillate
- Flash point
- 293 °C · 293°C
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 8.36 · 8.36±0.18(Predicted)
- form
- Solid
- color
- White to Off-White
- Odor
- 100 % · at 100.00 %. phenolic burnt guaiacol smoky powdery metallic
- Odor Type
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 70.3% (90 of 128) of all reports.
Warning
H302 (29.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 128 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzoic acid, 4-hydroxy-3-methoxy-, ethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Benzoic acid, 4-hydroxy-3-methoxy-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (29.7%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- YW5425000
- hs_code
- 29189900
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 22-24/25-26
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 4-hydroxy-3-methoxy-, ethyl ester: ACTIVE
Applications
UsesFood preservative, medicine, sunburn preventive.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
武汉鹏垒生物科技有限公司15871464247 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Related reactions
62 records
Compound notes
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