Basic information
- 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
- biological source
- synthetic
- JECFA Number
- 2274 · 2274
- InChI
- InChI=1S/C11H14O4/c1-3-15-11(13)7-8-4-5-9(12)10(6-8)14-2/h4-6,12H,3,7H2,1-2H3
- InChIKey
- AWPMWZHWVKXADV-UHFFFAOYSA-N
- SMILES
- C1(CC(OCC)=O)=CC=C(O)C(OC)=C1
- LogP
- 1.665 · 1.665 (est)
- FDA UNII
- 3 SBN6E2A9 · K3SBN6E2A9
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
- WGK Germany
- 3 · 3
- HS Code
- 29189900 · 29189900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
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
Suppliers43 total
北京诺德恒信化工技术有限公司010-84929330 13811281791 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
Aladdin Scientific[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13376591640 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
上海敏寒医药科技有限公司17612188245 · [email protected]
Qingdao Dexin Chemical Co., Ltd+86-15553333686 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
上海鑫圭生物科技有限公司15121041756 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
成都瑞欧克科技有限公司028-64353063 · [email protected]
资川生化科技(苏州)有限公司0512-66317708 13372112871 · [email protected]
广东翁江化学试剂有限公司0751-2886766 13927870850 · [email protected]
山东利腾生物科技有限公司15020019777 18663721413 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
郑州阿尔法化工有限公司0371-53765687 18937137882 · [email protected]
盐城康迪森医药科技有限公司13812573443;18052965989 · [email protected]
苏州敬同药业有限公司13675155016 · [email protected]
BOC Sciences[email protected]
上海林栎生物科技有限公司13761635123 · [email protected]
苏州诺欧曼生物科技有限公司15026866316 · [email protected]
上海启乔生物科技有限公司021-37653318 15221675714 · [email protected]
宁波奕睿生物科技有限公司15221000252 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318584237 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
资川生化科技(苏州)有限公司0512-66317708 13372112871 · [email protected]
Related reactions
24 records
Linked notes
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