Propyl acetoacetate

HCID 74507

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 1779-60-8
Standard SMILES: CCCOC(=O)CC(C)=O
InChIKey: DHGFMVMDBNLMKT-UHFFFAOYSA-N
Molecular formula: C7H12O3
Average molar mass: 144.17 g/mol
Monoisotopic mass: 144.07864424

Names & identifiers

Preferred name: Propyl acetoacetate
IUPAC: propyl 3-oxobutanoate
English name: ACETOACETIC ACID N-PROPYL ESTER
Molecular formula: C7H12O3
Molecular weight: 144.17

Names & synonyms

Propyl acetoacetate1779-60-8Propyl 3-oxobutanoateBUTANOIC ACID, 3-OXO-, PROPYL ESTERn-propyl acetoacetateDHP3NNH2R6EINECS 217-223-6NSC-42862AI3-19258DTXSID60170394NSC 42862RefChem:869726

Show more names

3-oxo-butanoicacipropylesterPropyl 3-oxo-butyratePropyl Acetoacetate >Acetoacetic n-propyl ester3-Oxobutanoic acid propyl ester

DTXCID4092885217-223-6Acetoacetic acid n-propyl esterAcetoacetic acid, propyl esterpropylacetoacetateMFCD00059405Acetoacetic Acid Propyl EsterAcetoacetic n-propyl ester

Database identifiers

CAS: 1779-60-8
PubChem CID: 74507
DTXSID: DTXSID60170394
UNII: DHP3NNH2R6
EC Number: 217-223-6
Nikkaji: J101.362I

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 10
Formal charge: 0
Complexity: 129

Physicochemical properties

Melting point: 158 · 158-160 °C(Solv: ethyl ether (60-29-7))
Boiling point: 194 °C · 194 °C
Density: 1.01 · 1.01
refractive index: 1.42 · 1.4200-1.4240
pka: 10.69 · 10.69±0.46(Predicted)
form: clear liquid
color: Colorless to Almost colorless
InChI: 1S/C7H12O3/c1-3-4-10-7(9)5-6(2)8/h3-5H2,1-2H3
InChIKey: DHGFMVMDBNLMKT-UHFFFAOYSA-N
SMILES: CCCOC(=O)CC(C)=O
LogP: 0.877 · 0.877 (est)
FDA UNII: 3 NNH2R6 · DHP3NNH2R6
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227-H315-H319
Precautionary statements: 210 · P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501
WGK Germany: 3 · WGK 3
HS Code: 2918300090 · 2918300090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): 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 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.

Hazard information

Regulatory InformationChemical: Butanoic acid, 3-oxo-, propyl ester

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (50%)

Regulatory information

Regulatory InformationChemical: Butanoic acid, 3-oxo-, propyl ester

Safety data

wgk: WGK 3
hs_code: 2918300090
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H227-H315-H319
Precautionary statements: P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501

Chemistry & industry

Applications

UsesPropyl Acetoacetate is used as a reagent in the synthesis of 3,4-dihydropyrimidin-2(1H)-ones as a novel class of potent and selective A2B adenosine receptor antagonists.