4-(2,6-dimethylphenoxy)butanoic Acid
Basic information
- CAS
853743-95-0- Standard SMILES
Cc1cccc(C)c1OCCCC(=O)O- InChIKey
LGFQFIRVICKGHO-UHFFFAOYSA-N- Molecular formula
- C12H16O3
- Average molar mass
- 208.25 g/mol
- Monoisotopic mass
- 208.10994437
Names & identifiers
- Preferred name
- 4-(2,6-dimethylphenoxy)butanoic Acid
- IUPAC
- 4-(2,6-dimethylphenoxy)butanoic acid
- English name
- 4-(2,6-dimethylphenoxy)butanoic acid
- Molecular formula
- C12H16O3
- Molecular weight
- 208.25
Names & synonyms
4-(2,6-dimethylphenoxy)butanoic Acid853743-95-0SCHEMBL14694191DTXSID801289435SBB016434AKOS000104024Butanoic acid, 4-(2,6-dimethylphenoxy)-ST502089804-(2,6-Dimethylphenoxy)butanoic acid, AldrichCPRAS-871/43387376
Database identifiers
- CAS
853743-95-0- PubChem CID
- 4914909
- DTXSID
DTXSID801289435
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 193
Physicochemical properties
- form
- solid
- InChI
- 1S/C12H16O3/c1-9-5-3-6-10(2)12(9)15-8-4-7-11(13)14/h3,5-6H,4,7-8H2,1-2H3,(H,13,14)
- InChIKey
- LGFQFIRVICKGHO-UHFFFAOYSA-N
- SMILES
- O(CCCC(=O)O)c1c(cccc1C)C
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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