4,7-Dihydro-2,2-dimethyl-1,3-dioxepin

HCID 392707

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Basic information

CAS: 1003-83-4
Standard SMILES: CC1(C)OCC=CCO1
InChIKey: ATZGUXPLGMKHOR-UHFFFAOYSA-N
Molecular formula: C7H12O2
Average molar mass: 128.17 g/mol
Monoisotopic mass: 128.08372962

Names & identifiers

Preferred name: 4,7-Dihydro-2,2-dimethyl-1,3-dioxepin
IUPAC: 2,2-dimethyl-4,7-dihydro-1,3-dioxepine
English name: 2,2-Dimethyl-1,3-dioxacyclohept-5-ene
Molecular formula: C7H12O2
Molecular weight: 128.17

Names & synonyms

2,2-Dimethyl-4,7-dihydro-1,3-dioxepine1003-83-44,7-dihydro-2,2-dimethyl-1,3-dioxepin2,2-Dimethyl-1,3-dioxacyclohept-5-eneDTXSID50905334RefChem:508243DTXCID901768121445-850-7600-086-51,3-Dioxepin, 4,7-dihydro-2,2-dimethyl-MFCD220541222,2-dimethyl-4,7-dihydro-1,3-dioxepin

Show more names

NSC 693424Gadobutrol Impurity 292,2-Dimethyl-4,7-dihydro-2H-[1,3]dioxepin

Gadobutrol Impurity 17UNII-VBZ3ZAK4EJVBZ3ZAK4EJ2,2-dimethyl-4,7-dihydro-2H-1,3-dioxepineNSC693424NSC-693424AC-318034,7-Dihydro-2,2-dimethyl-1,3-dioxepine

Database identifiers

CAS: 1003-83-4
PubChem CID: 392707
DTXSID: DTXSID50905334
ChEMBL: CHEMBL1988738
UNII: VBZ3ZAK4EJ
EC Number: 445-850-7、600-086-5
Nikkaji: J1.340.224H

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 18.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 104

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Boiling point: 147 °C · 147°C(lit.)
refractive index: 1.445 to · 1.4450 to 1.4490
storage temp.: 2 · Storage temp. 2-8°C
form: Colourless Liquid
color: Colorless to Almost colorless
FDA UNII: 3 ZAK4EJ · VBZ3ZAK4EJ
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2932990090 · 2932990090
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, 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.

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

Hazard information

Regulatory InformationStatus: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/4171

Hazard Classes and Categories · 2 items

Flam. Liq. 3 (100%)

Safety data

hs_code: 2932990090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
REACH Registrations: Inactive
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses4,7-Dihydro-2,2-dimethyl-1,3-dioxepin is an intermediate in the synthesis of Calcobutrol (C145700), a new macrocyclic polyhydroxylated gadolinium chelate derivative which can be used as a contrast agent for Magnetic Resonance Imaging (MRI).