4-(4-Methylphenyl)-4-oxobutanoic acid
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Basic information
- CAS
4619-20-9- Standard SMILES
Cc1ccc(C(=O)CCC(=O)O)cc1- InChIKey
OEEUWZITKKSXAZ-UHFFFAOYSA-N- Molecular formula
- C11H12O3
- Average molar mass
- 192.21 g/mol
- Monoisotopic mass
- 192.07864424
Names & identifiers
- Preferred name
- 4-(4-Methylphenyl)-4-oxobutanoic acid
- IUPAC
- 4-(4-methylphenyl)-4-oxobutanoic acid
- English name
- 3-(4-Methylbenzoyl)propionic acid
- Molecular formula
- C11H12O3
- Molecular weight
- 192.21
Names & synonyms
4619-20-94-Oxo-4-(p-tolyl)butanoic acid4-(4-Methylphenyl)-4-oxobutanoic acidPropionic acid, 3-p-toluoyl-ZYB7JU7CMX3-p-Toluoylpropionic acidNSC-54788beta-(4-Methylbenzoyl)propionic acid4-methyl-gamma-oxobenzenebutanoic acid.BETA.-(4-METHYLBENZOYL)PROPIONIC ACID4-METHYL-.GAMMA.-OXOBENZENEBUTANOIC ACIDZOLPIDEM TARTRATE IMPURITY C [EP IMPURITY]
Show more names
3-(4-METHYLBENZOYL)PROPANOIC ACIDAURORA 7994AKOS BB-9554AKOS BBS-00003761Zolpidem Impurity 11Zolpidem EP Impurity CTolyoyl Propionic acidTolyloyl Propionic AcidMethylbenzoylpropionicacid
ZOLPIDEM TARTRATE IMPURITY C (EP IMPURITY)RefChem:514417610-285-93-(4-Methylbenzoyl)propionic acid4-(4-Methylphenyl)-4-oxobutyric acidMFCD00020541UNII-ZYB7JU7CMXBenzenebutanoic acid, 4-methyl-gamma-oxo-
Database identifiers
- CAS
4619-20-9- PubChem CID
- 244162
- DTXSID
DTXSID00288225- ChEMBL
CHEMBL1483046- UNII
- ZYB7JU7CMX
- EC Number
- 610-285-9
- Nikkaji
- J27.619G
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 215
Physicochemical properties
- Melting point
- 127 · 127-130 °C(lit.)
- Boiling point
- 288.19 °C · 288.19°C (rough estimate)
- Density
- 1.143 · 1.1430 (rough estimate)
- refractive index
- 1.534 · 1.5340 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 4.57 · 4.57±0.17(Predicted)
- color
- White to Almost white
- Water Solubility
- insoluble
- BRN
- 2099653 · 2099653
- InChI
- 1S/C11H12O3/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
- InChIKey
- OEEUWZITKKSXAZ-UHFFFAOYSA-N
- SMILES
- Cc1ccc(cc1)C(=O)CCC(O)=O
- CAS DataBase Reference
- 4619 · 4619-20-9(CAS DataBase Reference)
- FDA UNII
- 7 JU7CMX · ZYB7JU7CMX
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- HS Code
- 2915601990 · 2915601990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2915601990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses3-(4-Methylbenzoyl)propionic acid can be used as an intermediate in agrochemical, pharmaceutical and dyestuff field
General Description4-(4-Methylphenyl)-4-oxobutyric acid is an organic building block. It is a commercial corrosion inhibitor.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
10 records
Compound notes
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