Dataset

1H nuclear magnetic resonance spectroscopy (1H 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/CHMO0000593
License URL
Source	https://www.chemotion-repository.net/inchikey/ZSYQVVKVKBVHIL-UHFFFAOYSA-N/CHMO0000593
Version
Author	Grace Hunt
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:13:54.595648
MetadataModified	2024-09-23T09:25:31.262508
MetadataPublished	2024-07-16

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	temperature : 298.0 K PULPROG : zg30 number of scans : 16 scans title : GH_772-38-3_CDCl3_3 date : 20240701 starting time : 22.41 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.