BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

Sec-butylbenzene

Sec-butylbenzene bmse000725 - Data

Sec-butylbenzene synonyms

Benzene, (1-methylpropyl)-, (S)-; s-butylbenzene; sec-Butylbenzene; 2-Phenylbutane; (1-Methylpropyl)benzene; secondary butylbenzene

Wikipedia:

Graphical representations:

sec-butylbenzene image

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

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 Substance (SID):   7846954   26675672   48421839
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.