CAS 123469-92-1 Ethyl 7-bromo-2,2-dimethylheptanoate (HCID 11265571)

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Basic information

CAS: 123469-92-1
Standard SMILES: CCOC(=O)C(C)(C)CCCCCBr
InChIKey: SYRIIFZUZOIRNU-UHFFFAOYSA-N
Molecular formula: C11H21BrO2
Average molar mass: 265.19 g/mol

Names & identifiers

Preferred name: Ethyl 7-bromo-2,2-dimethylheptanoate
IUPAC: ethyl 7-bromo-2,2-dimethylheptanoate
English name: Ethyl 7-bromo-2,2-dimethylheptanoate
Molecular formula: C11H21BrO2
Molecular weight: 265.19

Names & synonyms

Ethyl 7-Bromo-2,2-dimethylheptanoate123469-92-1RefChem:596001987-015-4Ethyl-2,2-dimethyl-7-bromoheptanoateHeptanoic acid, 7-bromo-2,2-dimethyl-, ethyl ester7-Bromo-2,2-dimethylheptanoic acid ethyl esterMFCD27942427Ethyl 7-bromo-2,2-dimethyl-heptanoatePM7RLC2NE9SCHEMBL186818SYRIIFZUZOIRNU-UHFFFAOYSA-N

Show more names

Bempedoic Acid Impurity 9ETC-1002 intermediate 2Intermediate of bepridilBepidoic acid impurity 11Bempedoic acid intermediateBempedoic Acid Intermediates7-bromo-2,2-dimethylheptanoate

CS-M3640AKOS030573304Bempedoic Acid Intermediate Impurity 15AS-76230DA-46978SY286239F790313

Database identifiers

CAS: 123469-92-1
PubChem CID: 11265571
UNII: PM7RLC2NE9
EC Number: 987-015-4

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 8
Heavy atoms: 14
Formal charge: 0
Complexity: 167

Physicochemical properties

Boiling point: 106 · 106-108 °C(Press: 0.01 Torr)
Density: 1.169 · 1.169±0.06 g/cm3(Predicted)
vapor pressure: 0 · 0.0±0.6 mmHg at 25°C
refractive index: 1.463 · 1.463
Flash point: 146.4 · 146.4±13.0 °C
storage temp.: Store at room temperature
Appearance: Colorless to light yellow Liquid
InChI: InChI=1S/C11H21BrO2/c1-4-14-10(13)11(2,3)8-6-5-7-9-12/h4-9H2,1-3H3
InChIKey: SYRIIFZUZOIRNU-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(C)(C)CCCCCBr
LogP: 3.92 · 3.92
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

ridadr: UN2810
hs_code: 2915907098
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: 6.1
Hazard statements: H315-H319
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Applications · 2 items

DescriptionEthyl 7-bromo-2,2-dimethylheptanoate is an important raw material in the synthesis route of bepetidic acid. Bempedoic acid, whose chemical name is 8-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid, also known as ETC-1002, is a new type of lipid developed by the American EsperionTherapeutic company Quality regulation small molecule drugs. As one of the company's main drug candidates, its targets are liver adenosine triphosphate-citrate lyase (ACL) and adenosine monophosphate-activated protein kinase (AMPK).

UsesEthyl-2,2-dimethyl-7-bromoheptanoate can be used as an intermediate in organic synthesis, mainly used in laboratory research and development and chemical production processes.