Dataset

p-Cymene 400 MHz in CDCl3 NMR data.2d

NMR data of p-cymene in CDCl3. The dataset contains 1D 1H 13C as well as 2D COSY, HSQC, HMBC, all acquired at 400 MHz (Jeol 400 MHz spectrometer with SuperCOOL Probe) (2019-10-07)

https://doi.org/10.7910/DVN/NIHKML, Harvard Dataverse, V1

Chemical Info

InChI	InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3
SMILES	CC1=CC=C(C(C)C)C=C1
InChI Key	HFPZCAJZSCWRBC-UHFFFAOYSA-N
Molecular Formula	C10H14
Exact Mass	134.220 g/mol

Data and Resources

p-Cymene 400 MHz in CDCl3 NMR data.2dHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p33.s220.d1218
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D1218
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T15:27:13.274012
MetadataModified	2025-02-03T14:57:56.797289
MetadataPublished	2023-12-21 14:26:13

Field	Value
Measurement Technique	2d
Measurement Variables	NMR solvent : CHLOROFORM-D acquisition nucleus : 1H , 13C NMR spectrum by dimensionality : 2 NMR probe : 3448 Temperature : 298.15 K irradiation frequency : 399.79256015247455 MHz , 100.54933803934405 MHz magnetic field strength : 9.389766 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : hsqcad_auto.jxp Spectral Width : 18.74521883806515 , 170.1050644511075 number of data points : 1024 points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
7463	PubChem
PD076332	ProbesDrugs
1G1C8T1N7Q	FDA SRS
14793787	PubChem: Thomson Pharma
4939-75-7	ACToR
25155-15-1	ACToR
99-87-6	ACToR
495775	eMolecules
SCHEMBL1143	SureChEMBL
10008802	NMRShiftDB
CB9262508	ChemicalBook
28768	Rhea
248165	BindingDB
HMDB0005805	Human Metabolome Database
71405	Brenda
175882	Brenda
MTBLC28768	Metabolights
LMPR0102090014	LipidMaps
MCULE-1794861612	Mcule
J11.621A	Nikkaji
4-CYMENE	rxnorm
ZINC000000968246	ZINC
PIWBIK	CCDC
DTXSID3026645	EPA CompTox Dashboard
MML	PDBe
CHEMBL442915	ChEMBL
28768	ChEBI
C06575	KEGG Ligand
The data in this table is sourced from UniChem at EBI.