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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Sec-butylbenzene
Sec-butylbenzene synonyms
Benzene, (1-methylpropyl)-, (S)-; s-butylbenzene; sec-Butylbenzene; 2-Phenylbutane; (1-Methylpropyl)benzene; secondary butylbenzene
Molecular Formula: C10 H14
Natural Isotopic Abundance Mass: 134.21816
Mono-Isotopic Molecular Masses:
- C12N14: 134.1095504494
- C13N14: 144.1430988274
- C12N15: 134.1095504494
- C13N15: 144.1430988274
InChI String: InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m0/s1
canonical and isomeric SMILES: CCC(C)C1=CC=CC=C1
PUBCHEM iupac NAME: PUBCHEM iupac SYSTEMATIC NAME
butan-2-ylbenzene
PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
sec-butylbenzene
PubChem Compound (CID): 8680
KEGG: Compound ID C14142
CAS Registry IDs: 5787-28-0 135-98-8
PDB Chemical Component n/a
Miscellaneous Databases and IDs: Sigma-Aldrich 19620_FLUKA EPA DSSTox 22333 ChEBI CHEBI:35097 NMRShiftDB 20096829 NIST Chemistry WebBook 2223771937 MMCD cq_09983 CAS 135-98-8
Reference data were obtained primarily from the PubChem database.
Three dimensional molecular rendering uses Jmol.
Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773