3-(Methoxycarbonyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid

HCID 274491

Notes Reactions

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Basic information

CAS: 306935-15-9
Standard SMILES: COC(=O)C1CCC(C)(C(=O)O)C1(C)C
InChIKey: VFNNTVXOZWMVGX-UHFFFAOYSA-N
Molecular formula: C11H18O4
Average molar mass: 214.26 g/mol
Monoisotopic mass: 214.12050906

Names & identifiers

Preferred name: 3-(Methoxycarbonyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
IUPAC: 3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid
English name: 3-(Methoxycarbonyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
Molecular formula: C11H18O4
Molecular weight: 214.26

Names & synonyms

306935-15-93-(methoxycarbonyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid3-(methoxycarbonyl)-1,2,2-trimethylcyclopentanecarboxylic acid3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid1,2,2-Trimethyl-cyclopentane-1,3-dicarboxylic acid 3-methyl esterF1901-001226252-15-3NSC120555Maybridge1_004299SCHEMBL986291F0848-0107HMS553L11

Show more names

AKOS BBS-00000075IFLAB-BB F1901-00121,3-Cyclopentanedicarboxylic acid, 1,2,2-trimethyl-, 3-methyl ester

DTXSID30298099VFNNTVXOZWMVGX-UHFFFAOYSA-NSMSSF-05328951,3-Cyclopentanedicarboxylicacid, 1,2,2-trimethyl-, 3-methyl esterMFCD00729045SBB038027STL511056AKOS000267946

Database identifiers

CAS: 306935-15-9
PubChem CID: 274491
DTXSID: DTXSID30298099
EC Number: 150-734-1
Nikkaji: J1.420.502K

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 295

Physicochemical properties

Melting point: 62 · 62-64
Boiling point: 295.4 · 295.4±33.0 °C(Predicted)
Density: 1.096 · 1.096±0.06 g/cm3(Predicted)
pka: 4.74 · 4.74±0.60(Predicted)
Hazard Codes: Xi
Hazard Note: Irritant
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2916399090
hazard_code: Xi
hazard_note: Irritant

Chemistry & industry

Applications

Uses1,2,2-Trimethyl-cyclopentane-1,3-dicarboxylic acid 3-methyl ester is used as a reactant in the preparation of isothiazolylidene containing compounds as therapeutic cannabinoid receptor ligands.