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About This Item
Linear Formula:
CH3C5H7(=O)
CAS Number:
Molecular Weight:
98.14
Beilstein:
1305074
EC Number:
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22
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Assay
99%
form
liquid
refractive index
n20/D 1.434 (lit.)
bp
145 °C (lit.)
density
0.913 g/mL at 25 °C (lit.)
functional group
ketone
SMILES string
CC1CCC(=O)C1
InChI
1S/C6H10O/c1-5-2-3-6(7)4-5/h5H,2-4H2,1H3
InChI key
AOKRXIIIYJGNNU-UHFFFAOYSA-N
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General description
3-Methylcyclopentanone is a monocyclic ketone and its optical rotatory dispersion has been studied under isolated and solvated conditions to explore the role of ring size/morphology. The vibrationally resolved electronic circular dichroism (ECD) spectra of (R)-(+)-3-methylcyclopentanone in gas phase was evaluated by density functional theory.
Signal Word
Warning
Hazard Statements
Hazard Classifications
Flam. Liq. 3
Storage Class Code
3 - Flammable liquids
WGK
WGK 3
Flash Point(F)
93.2 °F - closed cup
Flash Point(C)
34 °C - closed cup
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
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The journal of physical chemistry. A, 112(48), 12401-12411 (2008-11-13)
The vibrationally resolved electronic circular dichroism (ECD) spectra of the two dominant conformers of (R)-(+)-3-methylcyclopentanone in gas phase are computed by density functional response theory, with a full account of Franck-Condon and Herzberg-Teller vibrational contributions at the harmonic level. Proper
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The optical rotatory dispersion of two monocyclic ketones, (R)-3-methylcyclopentanone [R-3MCP] and (R)-3-methylcyclohexanone [R-3MCH], has been investigated under isolated and solvated conditions to explore the role of ring size/morphology and to elucidate the impact of environmental perturbations. Vapor-phase measurements of specific
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