Ethyl pivaloylacetate

HCID 86950

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Basic information

CAS: 17094-34-7
Standard SMILES: CCOC(=O)CC(=O)C(C)(C)C
InChIKey: VUYNTIDSHCJIKF-UHFFFAOYSA-N
Molecular formula: C9H16O3
Average molar mass: 172.22 g/mol
Monoisotopic mass: 172.10994437

Names & identifiers

Preferred name: Ethyl pivaloylacetate
IUPAC: ethyl 4,4-dimethyl-3-oxopentanoate
English name: Ethyl pivaloylacetate
Molecular formula: C9H16O3
Molecular weight: 172.22

Names & synonyms

17094-34-7Ethyl pivaloylacetateEthyl 4,4-dimethyl-3-oxovalerateEthyl 4,4,4-trimethylacetoacetateRHZ3L061FHEthyl (2,2-dimethylpropionyl)acetateethyl pivaloylacetoacetateEthyl 3-oxo-4,4-dimethylpentanoateEINECS 241-162-4Pentanoic acid, 4,4-dimethyl-3-oxo-, ethyl esterAI3-19273DTXSID0066161

Show more names

Ethyl Pivaloyacetate4,4-Dimethyl-3-OxovalerateEthyl pivaloylacetate ,98%4,4-dimethyl-3-oxoheptanoatePIVALOYLACETIC ACID ETHYL ESTEREthyl4,4,4-trimethylacetoacetateETHYL 3,3,3-TRIMETHYLACETOACETATE

RefChem:596384DTXCID8035473241-162-4Ethyl 4,4-dimethyl-3-oxopentanoate4,4-Dimethyl-3-oxovaleric acid ethyl esterethyl pivaloyl acetateMFCD00042886Ethyl 4,4-dimethyl-3-oxo-pentanoate

Database identifiers

CAS: 17094-34-7
PubChem CID: 86950
DTXSID: DTXSID0066161
UNII: RHZ3L061FH
EC Number: 241-162-4
Nikkaji: J56.057J

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 12
Formal charge: 0
Complexity: 177

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Boiling point: 88 · 88-90 °C/10 mmHg (lit.)
Density: 0.967 g/mL · 0.967 g/mL at 20 °C (lit.)
refractive index: 20 · n20/D 1.432
Flash point: 78 °C · 78°C
storage temp.: -20 °C · Store at -20°C
pka: 10.8 · 10.80±0.46(Predicted)
form: clear liquid
color: Colorless to Light yellow
BRN: 1767555 · 1767555
InChI: InChI=1S/C9H16O3/c1-5-12-8(11)6-7(10)9(2,3)4/h5-6H2,1-4H3
InChIKey: VUYNTIDSHCJIKF-UHFFFAOYSA-N
SMILES: C(OCC)(=O)CC(=O)C(C)(C)C
LogP: 1.94 · 1.940 (est)
CAS DataBase Reference: 17094 · 17094-34-7(CAS DataBase Reference)
FDA UNII: 3 L061FH · RHZ3L061FH
EPA Substance Registry System: 4 · Ethyl 4,4,4-trimethylacetoacetate (17094-34-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227
Precautionary statements: 210 e-P280a-P370+P378a-P501a-P210-P280-P370+P378-P403+P235-P501 · P210e-P280a-P370+P378a-P501a-P210-P280-P370+P378-P403+P235-P501
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Safety Statements: 23 · 23-24/25
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29183000 · 29183000
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H227 (100%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, 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.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 4 (100%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
hs_code: 29183000
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 23-24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H227
Precautionary statements: P210e-P280a-P370+P378a-P501a-P210-P280-P370+P378-P403+P235-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPentanoic acid, 4,4-dimethyl-3-oxo-, ethyl ester: ACTIVE

Applications

UsesEthyl pivaloylacetate is a β-ketoester. Ethyl pivaloylacetate can be uesd as the substrate to evaluate the activity and stereoselectivity of the ketoreductase tool-box[1].