Ethyl 5,5-dimethyl-2,4-dioxohexanoate

HCID 83403CAS 13395-36-3

Substructure search Find similar structures

Basic information

Standard SMILES: CCOC(=O)C(=O)CC(=O)C(C)(C)C
InChIKey: NIMKIMUBJFWPTD-UHFFFAOYSA-N
Molecular formula: C10H16O4
Average molar mass: 200.23 g/mol
Monoisotopic mass: 200.10485899

Names & identifiers

Preferred name: Ethyl 5,5-dimethyl-2,4-dioxohexanoate
IUPAC: ethyl 5,5-dimethyl-2,4-dioxohexanoate
English name: Ethyl trimethylacetopyruvate
Molecular formula: C10H16O4
Molecular weight: 200.23

Names & synonyms

Ethyl 5,5-dimethyl-2,4-dioxohexanoate13395-36-3Hexanoic acid, 5,5-dimethyl-2,4-dioxo-, ethyl esterEINECS 236-478-4DTXSID80158432RefChem:595523DTXCID8080923236-478-4Ethyl trimethylacetopyruvateMFCD000523195,5-Dimethyl-2,4-dioxo-hexanoic acid ethyl esterethyl pivaloylpyruvate

Show more names

(Z)-ethyl 2-hydroxy-5,5-diMethyl-4-oxohex-2-enoateAKOS MSC-0258-2,4-dioxohexanoateEthyl trimethyacetopyruvate1ETHYL TRIMETHYLACETOPYRUVATEEthyl trimethylacetopyruvate,98%Ethyl trimethyacetopyruvate, 98+%

pivaloylpyruvic acid ethyl esterAKOS000210352DS-16234ethyl 5,5-dimethyl-2,4-dioxo-hexanoateCS-0151905E1326D819075,5-Dimethyl-2,4-dioxohexanoic acid ethyl ester

Database identifiers

CAS: 13395-36-3
PubChem CID: 83403
DTXSID: DTXSID80158432
EC Number: 236-478-4
Nikkaji: J24.745F

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 60.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 14
Formal charge: 0
Complexity: 247

Physicochemical properties

Boiling point: 64 °C · 64 °C
Density: 1.046 · 1.046±0.06 g/cm3(Predicted)
refractive index: 1.47 · 1.4700
Flash point: 68 · 68-70°C/0.5mm
storage temp.: 2 · 2-8°C
form: clear liquid
pka: 6.98 · 6.98±0.46(Predicted)
color: Light yellow to Brown
BRN: 510374 · 510374
InChI: InChI=1S/C10H16O4/c1-5-14-9(13)7(11)6-8(12)10(2,3)4/h5-6H2,1-4H3
InChIKey: NIMKIMUBJFWPTD-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(=O)CC(=O)C(C)(C)C
CAS DataBase Reference: 13395 · 13395-36-3
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319
Precautionary statements: 501 · P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312
Hazard Codes: Xi
Safety Statements: 23 · 23-24/25
HazardClass: IRRITANT
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

hs_code: 2934999090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 23-24/25
hazard_class: IRRITANT
Hazard statements: H302+H312+H332-H315-H319
Precautionary statements: P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312