CAS 19833-96-6 Methyl cyclopentylmandelate (HCID 89233)

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Basic information

CAS: 19833-96-6
Standard SMILES: COC(=O)C(O)(c1ccccc1)C1CCCC1
InChIKey: FGMUSNHTKNGVQD-UHFFFAOYSA-N
Molecular formula: C14H18O3
Average molar mass: 234.29 g/mol
Monoisotopic mass: 234.12559444

Names & identifiers

Preferred name: Methyl cyclopentylmandelate
IUPAC: methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
English name: Methyl cyclopentylphenylglycolate
Molecular formula: C14H18O3
Molecular weight: 234.3

Names & synonyms

Methyl cyclopentylphenylglycolatemethyl 2-cyclopentyl-2-hydroxy-2-phenylacetatemethyl cyclopentylmandelateMethyl alpha-cyclopentylmandelateQUE5YDO74DEINECS 243-359-0NSC-93811Benzeneacetic acid, alpha-cyclopentyl-alpha-hydroxy-, methyl esterBenzeneacetic acid, .alpha.-cyclopentyl-.alpha.-hydroxy-, methyl esterNSC 93811METHYL .ALPHA.-CYCLOPENTYLMANDELATEGLYCOPYRRONIUM BROMIDE IMPURITY L [EP IMPURITY]

Show more names

Glycopyrronium Bromide EP Impurity LGlycopyrronium impurity 6Glycopyrrolate Impurity 16Glycopyrrolate EP Impurity LMethyl α-CyclopentylmandelateGlonium bromide EP Impurity L.Glycopyrrolate Bromide iMpurit L

GLYCOPYRRONIUM BROMIDE IMPURITY L (EP IMPURITY)RefChem:817698METHYL (+-)-CYCLOPENTYLMANDELATEMETHYL CYCLOPENTYLMANDELATE, (+-)-243-359-019833-96-6MFCD00019295METHYL A-CYCLOPENTYLMANDELATE

Database identifiers

CAS: 19833-96-6
PubChem CID: 89233
DTXSID: DTXSID60864908
UNII: QUE5YDO74D
EC Number: 243-359-0
Nikkaji: J225.299F

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 265

Physicochemical properties

Boiling point: 120 · 120-127 °C(Press: 0.25 Torr)
Density: 1.16 · 1.160±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
form: Oil
pka: 12.28 · 12.28±0.29(Predicted)
color: Clear Colorless to Pale Yellow
Major Application: pharmaceutical small molecule
InChI: InChI=1S/C14H18O3/c1-17-13(15)14(16,12-9-5-6-10-12)11-7-3-2-4-8-11/h2-4,7-8,12,16H,5-6,9-10H2,1H3
InChIKey: FGMUSNHTKNGVQD-UHFFFAOYSA-N
SMILES: C(C1C=CC=CC=1)(C1CCCC1)(O)C(=O)OC
CAS DataBase Reference: 19833 · 19833-96-6(CAS DataBase Reference)
FDA UNII: 5 YDO74D · QUE5YDO74D
NIST Chemistry Reference: Alpha-cyclopentylmandelic acid, methyl ester(19833-96-6)

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.

Warning

H302 (40%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (40%)

Safety data

wgk: WGK 3
hs_code: 2932999000
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313