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Details
Spectral Data
Additional Data
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Molecule
20170974
Chemical name(s)
3-(chloromethyl)pentane
Chemical formula
C
6
H
13
Cl
Molecular weight
120.62
Number of double bond equivalents (DBEs)
0.0
Number of all rings, size of smallest set of smallest rings
0, 0
Canonical name(s)
ClCC(CC)CC
(SMILES)
InChI=1S/C6H13Cl/c1-3-6(4-2)5-... (truncated)
(INChI)
PQHNRODYYLFLRE-UHFFFAOYSA-N (InChI Key)
InChI=1/C6H13Cl/c1-3-6(4-2)5-7... (truncated)
(InChI with fixed H layer)
CAS-Number
Additional information
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Molecule keywords
DOI
13C Spectrum
60001528 Rating: 7 (7: 7:
nmrshiftdb2 quality check: accept
(admin))
Type
13C
Measurement conditions
Temperature [K]
298
Solvent
Chloroform-D1 (CDCl3)
Field Strength [MHz]
100.0
Assignment Method
1D shift positions
Literature
Additional comments
nmrshiftdb2 quality report
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Additional information
Spectrum categories
Spectral Data
Additional Data
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Type: 1H Unreported
Atom
Mult.(coupling const.)
Meas.
Shift
2-H
5.34
3-H
2.16
4-H
1.60
5-H
0.92
6-H
7-H
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