4-(1-Naphthyl)-4-oxobutanoic acid

HCID 277786CAS 4653-13-8

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)CCC(=O)c1cccc2ccccc12
InChIKey: YNEXYDHOGAIPHO-UHFFFAOYSA-N
Molecular formula: C14H12O3
Average molar mass: 228.24 g/mol
Monoisotopic mass: 228.07864424

Names & identifiers

Preferred name: 4-(1-Naphthyl)-4-oxobutanoic acid
IUPAC: 4-naphthalen-1-yl-4-oxobutanoic acid
English name: 4-NAPHTHALEN-1-YL-4-OXO-BUTYRIC ACID
Molecular formula: C14H12O3
Molecular weight: 228.24

Names & synonyms

4-(naphthalen-1-yl)-4-oxobutanoic acid4-(1-Naphthyl)-4-oxobutanoic acidDTXSID10298890RefChem:510392DTXCID40250027672-338-24653-13-84-Naphthalen-1-yl-4-oxo-butyric acid4-naphthalen-1-yl-4-oxobutanoic acidgamma-Oxo-1-naphthalenebutanoic AcidMFCD000865993-(1-naphthoyl)propionic acid

Show more names

NSC 408067.CHEMBRDG-BB 51018243-(1-Naphthoyl)-propionic Acid4-(1-NAPHTHYL)-4-OXOBUTYRIC ACIDγ-Oxo-1-naphthalenebutanoic Acidbeta-(1-Naphthoyl)propionic acidγ-Oxo-1-naphthalenebutanoic acid4-keto-4-(1-naphthyl)butyric acid

4-naphthyl-4-oxobutanoic acidQ5MNSC4080674-(1-naphthyl)-4-oxo-butanoic acid1-(3-CARBOXYPROPIONYL)NAPHTHALENEOprea1_410006CBDivE_0048313(1-naphthoyl)propionic acid

Database identifiers

CAS: 4653-13-8
PubChem CID: 277786
DTXSID: DTXSID10298890
ChEMBL: CHEMBL1530549
EC Number: 672-338-2
Nikkaji: J1.963.500G

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 298

Physicochemical properties

Melting point: 175 ℃ · 175℃
Boiling point: 164 · 164-166 °C(Press: 0.5 Torr)
Density: 1.249 · 1.249±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 4.53 · 4.53±0.17(Predicted)
CAS DataBase Reference: 4653 · 4653-13-8(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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.；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.