7-Methyl-1,4-dioxaspiro[4.5]decan-8-one

HCID 270628

Notes Reactions

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Basic information

CAS: 702-69-2
Standard SMILES: CC1CC2(CCC1=O)OCCO2
InChIKey: AFCOTJOAYFEMMV-UHFFFAOYSA-N
Molecular formula: C9H14O3
Average molar mass: 170.21 g/mol
Monoisotopic mass: 170.0942943

Names & identifiers

Preferred name: 7-Methyl-1,4-dioxaspiro[4.5]decan-8-one
IUPAC: 7-methyl-1,4-dioxaspiro[4.5]decan-8-one
English name: 7-METHYL-1,4-DIOXA-SPIRO[4.5]DECAN-8-ONE
Molecular formula: C9H14O3
Molecular weight: 170.21

Names & synonyms

7-methyl-1,4-dioxaspiro[4.5]decan-8-oneDTXSID702970217-Methyl-1,4-dioxaspiro(4.5)decan-8-oneRefChem:546758DTXCID10248158857-891-1702-69-27-methyl-1,4-dioxa-spiro[4.5]decan-8-oneMFCD131899571,4-Dioxaspiro[4.5]decan-8-one, 7-methyl-NSC113128SCHEMBL1187321

Show more names

112530NSC 1131284,4-(Ethylenedioxy)-2-methylcyclohexanone)-4,4-Ethylenedioxy-2-methylcyclohexanone5,5-Ethylenedioxy-1-methylcyclohexan-2-one

CS-B1179AKOS015999869NSC-113128AB69465DS-17949SY0334714,4-ethylenedioxy-2-methyl-1-cyclohexanoneDB-333780

Database identifiers

CAS: 702-69-2
PubChem CID: 270628
DTXSID: DTXSID70297021
EC Number: 857-891-1
Nikkaji: J1.295.108F

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 194

Physicochemical properties

Boiling point: 98 · 98-100℃ (4 Torr)
Density: 1.12 · 1.12±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Appearance: White to off-white Solid
InChI: InChI=1S/C9H14O3/c1-7-6-9(3-2-8(7)10)11-4-5-12-9/h7H,2-6H2,1H3
InChIKey: AFCOTJOAYFEMMV-UHFFFAOYSA-N
SMILES: O1C2(CCC(=O)C(C)C2)OCC1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
HS Code: 2932990090 · 2932990090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；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, 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)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.