Methyl 6-Bromohexanoate

HCID 4170292CAS 14273-90-6

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Basic information

Standard SMILES: COC(=O)CCCCCBr
InChIKey: KYLVAMSNNZMHSX-UHFFFAOYSA-N
Molecular formula: C7H13BrO2
Average molar mass: 209.08 g/mol
Monoisotopic mass: 208.00989176

Names & identifiers

Preferred name: Methyl 6-Bromohexanoate
IUPAC: methyl 6-bromohexanoate
English name: Methyl 6-bromohexanoate
Molecular formula: C7H13BrO2
Molecular weight: 209.08

Names & synonyms

Methyl 6-bromohexanoate14273-90-6DTXSID60400224RefChem:157718DTXCID60351080604-307-66-bromohexanoic acid methyl esterMFCD00187528methyl 6-bromo-hexanoateSCHEMBL262856-bromo-hexanoic acid methyl ester6-Bromo-henxanoic acid methyl ester

Show more names

Bromo-6-methylaniline6-Methyl broMide has been6-bromo-2-methylhexanoate6-bromoacetate methyl esterMethyl 6-bromohexanoate 98%Methyl 6-bromohexanoate, 96+%Methyl 6-broMohexanoate, 96+% 5GR

CS-W015176AS-17534SY018348Methyl6-BromohexanoateHexanoic acid, 6-bromo-, methyl estermethyl 6-bromocaproateAMY17985FT-0628687

Database identifiers

CAS: 14273-90-6
PubChem CID: 4170292
DTXSID: DTXSID60400224
EC Number: 604-307-6
Nikkaji: J26.263C

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 6
Heavy atoms: 10
Formal charge: 0
Complexity: 93.6

Physicochemical properties

Boiling point: 150 °C/50mmHg · 150°C/50mmHg
Density: 1.316 · 1.316
refractive index: 1.46 · 1.46
storage temp.: Sealed in dry,Room Temperature
form: Liquid
color: Clear colorless to pale yellow
InChI: InChI=1S/C7H13BrO2/c1-10-7(9)5-3-2-4-6-8/h2-6H2,1H3
InChIKey: KYLVAMSNNZMHSX-UHFFFAOYSA-N
SMILES: C(OC)(=O)CCCCCBr
CAS DataBase Reference: 14273 · 14273-90-6(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Warning
Hazard statements: 314 · H314-H315-H318-H335
Precautionary statements: 271 · P271-P260-P280
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
Hazard Note: Irritant
HS Code: 29159000 · 29159000

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 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 CategoriesSkin Irrit. 2 (97.7%)

Safety data

hs_code: 29159000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07,GHS05
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39
Hazard statements: H314-H315-H318-H335
Precautionary statements: P271-P260-P280

Chemistry & industry

Applications · 1 item

UsesMethyl 6-bromohexanoate serves as an alkylating reagent that reacts with dimethyl iminodiacetate in dry acetonitrile under nitrogen to afford the IDA triester[6]. It also acts as an alkylating agent in the preparation of pyrimidine-based hydroxamic acids, where 2-(alkylthio)pyrimidin-4(3H)-ones are alkylated with the ester and the resulting esters are converted to hydroxamic acids by aminolysis with hydroxylamine[7].