Methyl cyclopentanecarboxylate

HCID 78365CAS 4630-80-2

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Basic information

Standard SMILES: COC(=O)C1CCCC1
InChIKey: IIHIJFJSXPDTNO-UHFFFAOYSA-N
Molecular formula: C7H12O2
Average molar mass: 128.17 g/mol
Monoisotopic mass: 128.08372962

Names & identifiers

Preferred name: Methyl cyclopentanecarboxylate
IUPAC: methyl cyclopentanecarboxylate
English name: METHYL CYCLOPENTANECARBOXYLATE
Molecular formula: C7H12O2
Molecular weight: 128.17

Names & synonyms

Methyl cyclopentanecarboxylate4630-80-2Cyclopentanecarboxylic acid, methyl esterAI3-03917EINECS 225-049-7DTXSID50196806NSC 87553RefChem:817697DTXCID50119297225-049-7cyclopentanecarboxylic acid methyl esterMFCD00019290

Show more names

Methyl cyclopentanatecyclopentylmethyl formateMethyl CylcopentanecarboxylateMethylCyclopentanecarboxylate>Cyclopentanoic acid methyl esterMethyl cyclopentanecarboxylate-98%Cyclopentanecarboxylic acid methyl

J9UB5SWZ2Rmethyl cyclopentane carboxylateNSC-87553Cyclopentanoic acid methyl esterRARECHEM AL BF 0721methyl cyclopentanoateUNII-J9UB5SWZ2RMethylcyclopentanecarboxylate

Database identifiers

CAS: 4630-80-2
PubChem CID: 78365
DTXSID: DTXSID50196806
UNII: J9UB5SWZ2R
EC Number: 225-049-7
Nikkaji: J45.090A

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 9
Formal charge: 0
Complexity: 103

Physicochemical properties

Melting point: 77 · 77-78℃
Boiling point: 81 · 81-82°C 5mm
Density: 1.014 · 1.014
refractive index: 1.436 · 1.4360
Flash point: 81 · 81-82°C/5mm
storage temp.: Sealed in dry,Room Temperature
solubility: Difficult to mix.
form: clear liquid
color: Colorless to Almost colorless
BRN: 2040762 · 2040762
InChI: InChI=1S/C7H12O2/c1-9-7(8)6-4-2-3-5-6/h6H,2-5H2,1H3
InChIKey: IIHIJFJSXPDTNO-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)CCCC1
CAS DataBase Reference: 4630 · 4630-80-2(CAS DataBase Reference)
FDA UNII: 9 UB5SWZ2R · J9UB5SWZ2R
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 226 · H226
Precautionary statements: 501 · P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235
Safety Statements: 24 · 24/25
RIDADR: 3272 · UN 3272 3/PG III
HazardClass: IRRITANT
PackingGroup: III
HS Code: 2916200090 · 2916200090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

Safety data

ridadr: UN 3272 3/PG III
hs_code: 2916200090
Signal word: Warning
Symbol(GHS): GHS02
safety_code: 24/25
hazard_class: IRRITANT
packing_group: III
Hazard statements: H226
Precautionary statements: P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235