Methyl 5-bromovalerate

HCID 79557

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Basic information

CAS: 5454-83-1
Standard SMILES: COC(=O)CCCCBr
InChIKey: RAVVJKCSZXAIQP-UHFFFAOYSA-N
Molecular formula: C6H11BrO2
Average molar mass: 195.05 g/mol
Monoisotopic mass: 193.99424169

Names & identifiers

Preferred name: Methyl 5-bromovalerate
IUPAC: methyl 5-bromopentanoate
English name: Methyl 5-bromovalerate
Molecular formula: C6H11BrO2
Molecular weight: 195.05

Names & synonyms

Methyl 5-bromovalerateMethyl 5-bromopentanoatePentanoic acid, 5-bromo-, methyl esterEINECS 226-709-7NSC 23228Br(CH2)4C(O)OCH3DTXSID4063907RAVVJKCSZXAIQP-UHFFFAOYSA-RefChem:157680DTXCID3041744226-709-7InChI=1/C6H11BrO2/c1-9-6(8)4-2-3-5-7/h2-5H2,1H3

Show more names

5-broMo-Methyl E5-broMo-pentanoateMETHYL 5-BROMVALERATEMethyl 5-bromoacetateMethyl5-Bromovalerate>Methyl5-bromovalerate,97%Methyl 5-broMovalerate 97%

RAVVJKCSZXAIQP-UHFFFAOYSA-N5454-83-15-Bromovaleric acid methyl esterMFCD00000265methyl-5-bromovalerate5-bromopentanoic acid methyl esterMethyl omega-bromopentanoateMethyl .omega.-bromopentanoate

Database identifiers

CAS: 5454-83-1
PubChem CID: 79557
DTXSID: DTXSID4063907
EC Number: 226-709-7
Nikkaji: J102.135D

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 9
Formal charge: 0
Complexity: 83.1

Physicochemical properties

Boiling point: 79 · 79-80°C 4mm
Density: 1.363 g/mL · 1.363 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.463(lit.)
Flash point: 211 °F · 211 °F
storage temp.: Sealed in dry,Room Temperature
form: Liquid
Specific Gravity: 1.363 · 1.363
color: Clear colorless to brown
Water Solubility: Slightly soluble in water.
BRN: 1749649 · 1749649
InChI: InChI=1S/C6H11BrO2/c1-9-6(8)4-2-3-5-7/h2-5H2,1H3
InChIKey: RAVVJKCSZXAIQP-UHFFFAOYSA-N
SMILES: C(OC)(=O)CCCCBr
CAS DataBase Reference: 5454 · 5454-83-1(CAS DataBase Reference)
EPA Substance Registry System: 5 · Methyl 5-bromovalerate (5454-83-1)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
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
PPE: Eyeshields, Gloves
Safety Statements: 23 · 23-24/25
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29159080 · 29159080
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationPentanoic acid, 5-bromo-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

Safety data

PPE: Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29159080
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 23-24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313