1-(2,6-Dimethylphenoxy)-2-propanone
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Basic information
- CAS
53012-41-2- Standard SMILES
CC(=O)COc1c(C)cccc1C- InChIKey
XDJULAUHYAJQBU-UHFFFAOYSA-N- Molecular formula
- C11H14O2
- Average molar mass
- 178.23 g/mol
- Monoisotopic mass
- 178.09937969
Names & identifiers
- Preferred name
- 1-(2,6-Dimethylphenoxy)-2-propanone
- IUPAC
- 1-(2,6-dimethylphenoxy)propan-2-one
- English name
- 1-(2,6-DIMETHYLPHENOXY)ACETONE
- Molecular formula
- C11H14O2
- Molecular weight
- 178.23
Names & synonyms
1-(2,6-Dimethylphenoxy)acetone1-(2,6-Dimethylphenoxy)-2-propanone(2,6-dimethylphenoxy)-2-propanoneLD49G7R3MEDTXSID702010622-Propanone, 1-(2,6-dimethylphenoxy)-MEXILETINE HYDROCHLORIDE IMPURITY B [EP IMPURITY]MEXILETINE HYDROCHLORIDE IMPURITY B (EP IMPURITY)RefChem:74013DTXCID701235531-(2,6-dimethylphenoxy)propan-2-one53012-41-2
Show more names
MecilidoneEinecs 258-292-2Mexiletine KetoneMexiletine impurity B1-(2,5-DIMETHYLPHENOXY)ACETONE1-(2,,6,-Dimethoxy)-2-Propanone
MFCD00130266Mexiletine EP Impurity BMEXILETINE, M(DESAMINO-OXO-)UNII-LD49G7R3MEAKOS0099917901-(2,6-Dimethyl-phenoxy)-propan-2-oneAS-30591CS-0315865
Database identifiers
- CAS
53012-41-2- PubChem CID
- 104378
- DTXSID
DTXSID70201062- UNII
- LD49G7R3ME
- EC Number
- 258-292-2
- Nikkaji
- J295.856B
Properties
Computed structural propertiesFilling in
- XLogP
- 2.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 167
Physicochemical properties
- Boiling point
- 113 °C/4mmHg · 113°C/4mmHg(lit.)
- Density
- 1.011 · 1.011±0.06 g/cm3(Predicted)
- refractive index
- 1.506 to · 1.5060 to 1.5100
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Oil
- color
- Colourless to Orange
- InChI
- InChI=1S/C11H14O2/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6H,7H2,1-3H3
- InChIKey
- XDJULAUHYAJQBU-UHFFFAOYSA-N
- SMILES
- C(OC1=C(C)C=CC=C1C)C(=O)C
- LogP
- 2.3 at · 2.3 at 20℃
- CAS DataBase Reference
- 53012 · 53012-41-2
- FDA UNII
- 49 G7R3ME · LD49G7R3ME
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: 1-(2,6-dimethylphenoxy)acetone (EC: 258-292-2)
Hazard Classes and CategoriesAquatic Chronic 3 (50%)
Safety data
- hs_code
- 2914.69.9000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319
- REACH Registrations
- Active
- Precautionary statements
- P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362
Chemistry & industry
Applications
UsesMexiletine (M340800) metabolite.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
1 records
Compound notes
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