bmse000508 cuminaldehyde at BMRB

cuminaldehyde

4-Isopropylbenzaldehyde; Benzaldehyde, p-isopropyl-; Cumaldehyde; P-ISOPROPYLBENZALDEHYDE; cuminal; cuminic aldehyde; p-Isopropylbenzaldehyde; 4-(1-methylethyl)benzaldehyde; Benzaldehyde, 4-(1-methylethyl)-; p-Cumic aldehyde; 4-Isopropylbenzenecarboxylate

Molecular Formula: C10 H12 O
Natural Isotopic Abundance Mass: 148.20168
Mono-Isotopic Molecular Masses: C12N14: 148.0888150073; C13N14: 158.1223633853; C12N15: 148.0888150073; C13N15: 158.1223633853

cuminaldehyde

InCHi String:
InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3

canonical and isomeric SMILES:
CC(C)C1=CC=C(C=C1)C=O

PUBCHEM iupac NAME: PUBCHEM iupac SYSTEMATIC NAME
4-propan-2-ylbenzaldehyde

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
4-isopropylbenzaldehyde

PubChem Substance (SID):   85165289   10505785   2259
PubChem Compound (CID):   326
KEGG: Compound ID   C06577
CAS Registry IDs:   122-03-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich W234109_ALDRICH   BioCyc CPD-1003   ChemIDplus 000122032   EINECS 204-516-9   NMRShiftDB 10024885   DTP/NCI 4886   CambridgeSoft Corporation 2014   EPA DSSTox 21974   ZINC ZINC00968248   UM-BBD c0377   Beilstein Handbook Reference 4-07-00-00723   NIST Chemistry WebBook 1376662748   MMCD cq_03756   MDL MFCD00006953

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.