4, 7-Dihydro-2-methyl-2-(3-methylbutyl)-1,3-dioxepin CAS#: 53338-05-9; 凯望编码 (ChemWhat Code): 842161

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名4, 7-Dihydro-2-methyl-2-(3-methylbutyl)-1,3-dioxepin
IUPAC Name2-methyl-2-(3-methylbutyl)-4,7-dihydro-1,3-dioxepine
分子结构Structure of 4, 7-Dihydro-2-methyl-2-(3-methylbutyl)-1,3-dioxepin CAS 53338-05-9
CAS编号 53338-05-9
EINECS Number258-487-2
MDL NumberNo data available
Beilstein Registry NumberNo data available
别名4,7-dihydro-2-isopentyl-2-methyl-1,3-dioxepin
分子式C11H20O2
分子量184.279
InChIInChI=1S/C11H20O2/c1-10(2)6-7-11(3)12-8-4-5-9-13-11/h4-5,10H,6-9H2,1-3H3
InChI KeyFFANAZFONFVGKZ-UHFFFAOYSA-N
Canonical SMILESCC(C)CCC1(C)OCC=CCO1
Patent Information
Patent IDTitlePublication Date
US3936398Improving the odor of perfume by novel cyclic ketal1976

Physical Data

AppearanceColorless transparent oily liquid
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available
Boiling Point, °C
94

Spectra

4, 7-Dihydro-2-methyl-2-(3-methylbutyl)-1,3-dioxepin CAS#: 53338-05-9 NMRHNMR of 4, 7-Dihydro-2-methyl-2-(3-methylbutyl)-1,3-dioxepin CAS 53338-05-9HNMR of 4, 7-Dihydro-2-methyl-2-(3-methylbutyl)-1,3-dioxepin CAS 53338-05-9 (2)

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 4, 7-Dihydro-2-methyl-2-(3-methylbutyl)-1,3-dioxepin CAS# 53338-05-9
Route of Synthesis (ROS) of 4, 7-Dihydro-2-methyl-2-(3-methylbutyl)-1,3-dioxepin CAS# 53338-05-9
ConditionsYield
With sodium hydroxide; hydroquinone; citric acid In cyclohexane; water

Safety and Hazards

GHS Hazard StatementsNot Classified

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life2 years
Market PriceUSD
Druglikeness
Lipinski rules component
分子量184.279
logP3.238
HBA2
HBD0
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)18.46
Rotatable Bond (RotB)3
Matching Veber Rules2
Use Pattern
It is often used as a fragrance raw material or intermediate
Can be used to formulate complex flavors in detergents, perfumes, air fresheners and other products
It may also be used as a structural imitation or derivative of natural fragrances.

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