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Details
User input (2D)
Corina generated (3D)
Spectral Data
Additional Data
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Molecule
20040435
Chemical name(s)
2,6-di(propan-2-yl)phenol
Chemical formula
C
12
H
18
O
Molecular weight
178.271
Number of double bond equivalents (DBEs)
4.0
Number of all rings, size of smallest set of smallest rings
1, 1
Canonical name(s)
Oc1c(cccc1C(C)C)C(C)C
(SMILES)
InChI=1S/C12H18O/c1-8(2)10-6-5... (truncated)
(INChI)
OLBCVFGFOZPWHH-UHFFFAOYSA-N (InChI Key)
InChI=1/C12H18O/c1-8(2)10-6-5-... (truncated)
(InChI with fixed H layer)
CAS-Number
2078-54-8
Additional information
NCI Database
;
ChEBI
;
Links from Unichem:
ChemicalBook;DailyMed;Human Metabolome Database (HMDB);Brenda;PubChem Compounds;Probes And Drugs;FDA/USP Substance Registration System (SRS);Gene Expression Atlas;Gene Expression Atlas;PubChem ('Thoms... (truncated)
Molecule keywords
DOI
10.18716/nmrshiftdb2/20040435
13C Spectrum
20088905 Rating: 10
Type
13C
Measurement conditions
Temperature [K]
Unreported
Solvent
Unreported
Field Strength [MHz]
Unreported
Assignment Method
Unreported
Literature
Additional comments
7346.MOL.2; Multiplicities generated automatically from H count
Additional information
Spectrum categories
ocmainz inhouse-2
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