Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C12H14/c1-5-10-6-8-11(9-7-10)12(2,3)4/h1,6-9H,2-4H3
SMILES	C#Cc1ccc(cc1)C(C)(C)C
InChI Key	ZSYQVVKVKBVHIL-UHFFFAOYSA-N
Exact Mass	158.240 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/ZSYQVVKVKBVHIL-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/ZSYQVVKVKBVHIL-UHFFFAOYSA-N/CHMO0000595
Version
Author	Grace Hunt
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:13:45.590709
MetadataModified	2024-09-23T09:25:30.052401
MetadataPublished	2024-07-16

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 298.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : GH_772-38-3_CDCl3_3 Date : 20240701 Start time : 22.36 h Instrument : AVIII300 Label : GEH-53 ID : 118704 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
523960	eMolecules
772-38-3	ACToR
ZINC000002556435	ZINC
DTXSID80373825	EPA CompTox Dashboard
16032473	PubChem: Thomson Pharma
CB8397504	ChemicalBook
SCHEMBL165547	SureChEMBL
2757302	PubChem
J1.104.788B	Nikkaji
The data in this table is sourced from UniChem at EBI.