Methyl 1,4-dioxaspiro[4.5]decane-8-carboxylate

HCID 10845708CAS 26845-47-6

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)C1CCC2(CC1)OCCO2
InChIKey: XUTIURCKMWHHLX-UHFFFAOYSA-N
Molecular formula: C10H16O4
Average molar mass: 200.23 g/mol
Monoisotopic mass: 200.10485899

Names & identifiers

Preferred name: Methyl 1,4-dioxaspiro[4.5]decane-8-carboxylate
IUPAC: methyl 1,4-dioxaspiro[4.5]decane-8-carboxylate
English name: methyl 1,4-dioxaspiro[4.5]decane-8-carboxylate
Molecular formula: C10H16O4
Molecular weight: 200.23

Names & synonyms

Methyl 1,4-dioxaspiro[4.5]decane-8-carboxylate26845-47-6DTXSID00445699Methyl 1,4-dioxaspiro(4.5)decane-8-carboxylateRefChem:353233DTXCID90396520869-783-1MFCD13195278AB7519AKOS015900852CS-W018928PB42435

Show more names

1,4-Dioxaspiro[4.5]decane-8-carboxylic Acid Methyl Ester

SY108459M32734-Carbomethoxy-1-cyclohexanone ethylene ketalmethyl 1,4-dioxaspiro [4.5]decan-8-carboxylateZ1269224243methyl?1,4-dioxaspiro[4.5]decane-8-carboxylateSCHEMBL3188594XUTIURCKMWHHLX-UHFFFAOYSA-N

Database identifiers

CAS: 26845-47-6
PubChem CID: 10845708
DTXSID: DTXSID00445699
EC Number: 869-783-1
Nikkaji: J895.429A

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 44.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 210

Physicochemical properties

Boiling point: 96 · 96-100 °C
Density: 1.15 · 1.15±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
form: clear liquid
color: Colorless to Almost colorless
CAS DataBase Reference: 26845 · 26845-47-6
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H335-H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
HS Code: 2932.99 · 2932.99.9090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

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

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

hs_code: 2932.99.9090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H335-H319
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Applications

Usesmethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate is a reagnet used in the preparation of pharmaceutical compounds such as high affinity H3 receptor agonists and reverse hydroxamate-based selective TACE inhibitors.