Basic information
- CAS
39971-36-3- Standard SMILES
COC(=O)c1cc(C(C)=O)ccc1OC- InChIKey
KPDRDAXDDZAPHS-UHFFFAOYSA-N- Molecular formula
- C11H12O4
- Average molar mass
- 208.21 g/mol
- Monoisotopic mass
- 208.07355886
Names & identifiers
- Preferred name
- Methyl 5-acetyl-2-methoxybenzoate
- IUPAC
- methyl 5-acetyl-2-methoxybenzoate
- English name
- methyl 5-acetyl-2-methoxybenzoate
- Molecular formula
- C11H12O4
- Molecular weight
- 208.21
Names & synonyms
Methyl 5-acetyl-2-methoxybenzoateBenzoic acid, 5-acetyl-2-methoxy-, methyl esterEINECS 254-721-2KPDRDAXDDZAPHS-UHFFFAOYSA-DTXSID20193009RefChem:157667DTXCID80115500254-721-2InChI=1/C11H12O4/c1-7(12)8-4-5-10(14-2)9(6-8)11(13)15-3/h4-6H,1-3H3KPDRDAXDDZAPHS-UHFFFAOYSA-N39971-36-36US6NQJ3TQ
Show more names
MFCD00008746methyl5-acetyl-2-methoxybenzoate5-Acetyl-2-methoxybenzoic acid methyl esterUNII-6US6NQJ3TQBenzoic acid,5-acetyl-2-methoxy-, methyl esterSCHEMBL129159Methyl 5acetyl-2-methoxybenzoateMethyl 2-methoxy-5-acetylbenzoate
Database identifiers
- CAS
39971-36-3- PubChem CID
- 606426
- DTXSID
DTXSID20193009- UNII
- 6US6NQJ3TQ
- EC Number
- 254-721-2
- Nikkaji
- J236.508A
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 249
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- FDA UNII
- 6 US6NQJ3TQ · 6US6NQJ3TQ
- HazardClass
- IRRITANT
Safety & regulation
Safety data
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers6 total
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
合肥诚权生物科技有限公司0551-0551130 13034045150
南京雅科伦医药科技有限公司025-66096098 3165145969 · [email protected]
苏州诺行贸易有限公司0512-65816829 18662214788 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
44 records
Compound notes
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