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Details
User input (2D)
Corina generated (3D)
Spectral Data
Additional Data
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Molecule
10016465
Chemical name(s)
cyclopenta-1,3-diene
Chemical formula
C
5
H
6
Molecular weight
66.1011
Number of double bond equivalents (DBEs)
3.0
Number of all rings, size of smallest set of smallest rings
1, 1
Canonical name(s)
C=1C=CCC1
(SMILES)
cyclopenta-1,3-diene (IUPAC from
ACD/Name
)
1,3-cyclopentadiene (Index from
ACD/Name
)
InChI=1S/C5H6/c1-2-4-5-3-1/h1-... (truncated)
(INChI)
ZSWFCLXCOIISFI-UHFFFAOYSA-N (InChI Key)
InChI=1/C5H6/c1-2-4-5-3-1/h1-4... (truncated)
(InChI with fixed H layer)
CAS-Number
Additional information
ChEBI
;
Links from Unichem:
Nikkaji;SureChEMBL;ChEMBL;ZINC;ChemicalBook;EPA (Environmental Protection Agency) CompTox Dashboard;ChEBI (Chemical Entities of Biological Interest).;Human Metabolome Database (HMDB);PubChem Compounds... (truncated)
Molecule keywords
DOI
10.18716/nmrshiftdb2/10016465
13C Spectrum
10038494 Rating: 10
Type
13C
Measurement conditions
Temperature [K]
Unreported
Solvent
Unreported
Field Strength [MHz]
Unreported
Assignment Method
Unreported
Literature
Stefan Berger; S. Braun; H.-O. Kalinowski: 13-C-NMR-Spektroskopie, New York: Thieme Verlag 1984.
Additional comments
810.MOL; Multiplicities generated automatically from H count
Additional information
Spectrum categories
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