CAS 25542-62-5 Ethyl 6-bromohexanoate (HCID 117544)

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Basic information

CAS: 25542-62-5
Standard SMILES: CCOC(=O)CCCCCBr
InChIKey: DXBULVYHTICWKT-UHFFFAOYSA-N
Molecular formula: C8H15BrO2
Average molar mass: 223.11 g/mol
Monoisotopic mass: 222.02554182

Names & identifiers

Preferred name: Ethyl 6-bromohexanoate
IUPAC: ethyl 6-bromohexanoate
English name: Ethyl 6-bromohexanoate
Molecular formula: C8H15BrO2
Molecular weight: 223.11

Names & synonyms

Ethyl 6-bromohexanoate25542-62-5Hexanoic acid, 6-bromo-, ethyl esterEthyl omega-bromocaproateEthyl .omega.-bromocaproateEINECS 247-085-2AI3-36603DXBULVYHTICWKT-UHFFFAOYSA-DTXSID601802366-Bromohexanoic acid, ethyl esterRefChem:138841DTXCID70102727

Show more names

TIMTEC-BB SBB006556Ethyl 6-bromohexanoaEthyl 6-bromoacetateETHYL W-BROMOCAPROATECromo-6-methylaniline6-Bromohexanoate ethyl

247-085-2DXBULVYHTICWKT-UHFFFAOYSA-NInChI=1/C8H15BrO2/c1-2-11-8(10)6-4-3-5-7-9/h2-7H2,1H36-Bromohexanoic acid ethyl esterEthyl 6-Bromocaproate6-Bromocaproic Acid Ethyl EsterEthyl 6-bromocapronateMFCD00000270

Database identifiers

CAS: 25542-62-5
PubChem CID: 117544
DTXSID: DTXSID60180236
UNII: 4VRN6V4YXD
EC Number: 247-085-2
Nikkaji: J254.919K

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 7
Heavy atoms: 11
Formal charge: 0
Complexity: 104

Physicochemical properties

Melting point: 33 °C · 33°C
Boiling point: 128 · 128-130 °C/16 mmHg (lit.)
Density: 1.254 g/mL · 1.254 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.458(lit.)
Flash point: 137 °F · 137 °F
storage temp.: Sealed in dry,Room Temperature
form: Powder or Granular Powder
color: White to slightly beige
Water Solubility: Soluble in water (water, 64.76 mg/L @ 25°C (est.)).
BRN: 1756051 · 1756051
InChI: InChI=1S/C8H15BrO2/c1-2-11-8(10)6-4-3-5-7-9/h2-7H2,1H3
InChIKey: DXBULVYHTICWKT-UHFFFAOYSA-N
SMILES: C(OCC)(=O)CCCCCBr
LogP: 2.69 · 2.690 (est)
CAS DataBase Reference: 25542 · 25542-62-5(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (89.8%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (89.8%)

Safety data

F: 19
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3272 3/PG 3
hs_code: 29159000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H226-H315-H319-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid)

Chemistry & industry

Applications

UsesEthyl 6-bromohexanoate is used in the preparation of various carnitine derivatives in a carnitine transporter study. It is also used for alkylation of pentane-2,4-dione.

General DescriptionEthyl 6-bromohexanoate is an ω-bromoacid ester.