Basic information
- CAS
39549-22-9- Standard SMILES
CCOc1cc(C(O)C(=O)O)ccc1O- InChIKey
YOIZTLBZAMFVPK-UHFFFAOYSA-N- Molecular formula
- C10H12O5
- Average molar mass
- 212.2 g/mol
- Monoisotopic mass
- 212.06847348
Overview
urinary metabolite of ethyl vanillin
Names & identifiers
- Preferred name
- 3-Ethoxy-4-hydroxymandelic acid
- IUPAC
- 2-(3-ethoxy-4-hydroxyphenyl)-2-hydroxyacetic acid
- English name
- 3-ethoxy-4-hydroxymandelic acid
- Molecular formula
- C10H12O5
- Molecular weight
- 212.2
Names & synonyms
3-Ethoxy-4-hydroxymandelic acid39549-22-9EHMA3-Ethoxy-p-hydroxymandelic acidBenzeneacetic acid, 3-ethoxy-alpha,4-dihydroxy-RefChem:937842-(3-ethoxy-4-hydroxyphenyl)-2-hydroxyacetic acid(3-Ethoxy-4-hydroxyphenyl)(hydroxy)acetic acid(3-ethoxy-4-hydroxyphenyl)hydroxy-acetic acidSCHEMBL974150SCHEMBL29350145DTXSID20960157
Show more names
Benzeneacetic acid, 3-ethoxy-α,4-dihydroxy-
MFCD14602004AKOS010487933EN300-1854216(3-Ethoxy-4-hydroxyphenyl)(hydroxy)acetic acid #Benzeneacetic acid, 3-ethoxy-.beta.,4-dihydroxy-
Database identifiers
- CAS
39549-22-9- PubChem CID
- 193792
- DTXSID
DTXSID20960157- Nikkaji
- J27.585I
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 218
Physicochemical properties
- Boiling point
- 425.2 · 425.2±45.0 °C(Predicted)
- Density
- 1.377 · 1.377±0.06 g/cm3(Predicted)
- pka
- 3.43 · 3.43±0.10(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers6 total
武汉壹加壹生物科技有限公司027-027-16602739303 16602739303 · [email protected]
石家庄荟聚医药科技有限公司0311-0311-132 13261889099 · [email protected]
深圳市创鑫生物科技有限公司13417589054 · [email protected]
济南睿思医药技术有限公司0531-0531-69900633 19963472814 · [email protected]
深圳市创鑫生物科技有限公司13417589054 · [email protected]
武汉鑫晟阳生物科技有限公司18402740988 18402740988 · [email protected]
Related reactions
9 records
Compound notes
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