Basic information
- CAS
54419-21-5- Standard SMILES
CCCC(=O)c1ccc(OC)c(OC)c1- InChIKey
VMDUYDPNEDZGBN-UHFFFAOYSA-N- Molecular formula
- C12H16O3
- Average molar mass
- 208.25 g/mol
- Monoisotopic mass
- 208.10994437
Names & identifiers
- Preferred name
- 3',4'-Dimethoxybutyrophenone
- IUPAC
- 1-(3,4-dimethoxyphenyl)butan-1-one
- English name
- 3',4'-dimethoxybutyrophenone
- Molecular formula
- C12H16O3
- Molecular weight
- 208.25
Names & synonyms
1-(3,4-dimethoxyphenyl)butan-1-one54419-21-53',4'-DimethoxybutyrophenoneMFCD00027136NSC-1583501-(3,4-Dimethoxyphenyl)-1-butanoneEINECS 259-159-1NSC158350Maybridge3_004386SCHEMBL66003624-Butyryl-1,2-dimethoxybenzeneSCHEMBL16430633
Show more names
1-Butanone, 1-(3,4-dimethoxyphenyl)-
SCHEMBL30313764DTXSID702028172F4B7892UGButyrophenone, 3',4'-dimethoxy-HMS1443H08AKOS009348986NSC 158350IDI1_015773
Database identifiers
- CAS
54419-21-5- PubChem CID
- 98669
- DTXSID
DTXSID70202817- UNII
- 2F4B7892UG
- EC Number
- 259-159-1
- Nikkaji
- J266.884J
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 203
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- FDA UNII
- 2 F4B7892UG · 2F4B7892UG
Chemistry & industry
Suppliers3 total
上海创焰化学科技有限公司021-11111111 11111111111 · [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
0 records
No reaction records under the current filter.
Compound notes
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