Standard Compound Records

Database Entry: cq_03756

2D-Structure

3D-Structure

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Basic Information

Name:p-Cumic aldehyde;Cuminaldehyde
Synonyms:p-Cumic aldehyde;Cuminaldehyde;122-03-2;4-(1-Methylethyl)benzaldehyde;4-07-00-00723 (Beilstein Handbook Reference);4-Isopropylbenzaldehyde;4-Isopropylbenzenecarboxylate;AI3-01853;BRN 0636547;Benzaldehyde, 4-(1-methylethyl)-;Benzaldehyde, p-isopropyl-;Cumaldehyde;Cumic aldehyde;Cuminal;Cuminic aldehyde;Cuminyl aldehyde;EINECS 204-516-9;FEMA No. 2341;NSC 4886;P-ISOPROPYLBENZALDEHYDE;p-Isopropylbenzenecarboxaldehyde;4-isopropylbenzaldehyde;4-propan-2-ylbenzaldehyde;Cumal;p-cumic aldehyde;4-iPr-Benzaldehyde;P-cuminic aldehyde;4-isopropylbenzaldehyde (ACD/Name 4.0);p-(1-methylethyl)benzaldehyde;Benzaldehyde, 4- (1-methylethyl)-;P-isopropyl benzaldehyde
Molecular Weight:148.20168
Formula:C10H12O
CAS:122-03-2
Isomeric SMILES:CC(C)C1=CC=C(C=C1)C=O
Canonical SMILES:CC(C)C1=CC=C(C=C1)C=O
InChI:InChI=1/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3
Experimental Water Solubility:
Predicted Water Solubility:0.153 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):3.1 [Predicted by PubChem via XLOGP]; 3.17 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C06577
PubChem SID:151664
PubChem CID:326
ChemIDplus:000122032
CHEBI:B00977
HMDB:|HMDB02214|
PDB Component ID:
MetaCyc ID:|CPD-1003|
UM-BBD ID:|c0377|
BMRB ID:|cuminaldehyde|

NMR related

MMCD Experimental_NMR: expnmr_00531 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1211223,6,7,81123.3N_AN_A23.6
2C1221223,9,10,112123.3N_AN_A23.6
3C315817,19,233129.5N_AN_A130.0
4C316818,19,343129.5N_AN_A130.0
5C317915,20,455126.5N_AN_A127.1
6C318916,20,565126.5N_AN_A127.1
7C314719,13,177191.0N_AN_A191.8
8C4191015,16,1499134.0N_AN_A134.8
9C4201117,18,231010154.5N_AN_A151.6
10C3231321,22,20,128836.3N_AN_A34.5
11O136141111N_AN_AN_AN_A
12H6421N_AN_A1.24N_AN_AN_A
13H7421N_AN_A1.24N_AN_AN_A
14H8421N_AN_A1.24N_AN_AN_A
15H9422N_AN_A1.24N_AN_AN_A
16H10422N_AN_A1.24N_AN_AN_A
17H11422N_AN_A1.24N_AN_AN_A
18H12523N_AN_A2.95N_AN_AN_A
19H2215N_AN_A7.73N_AN_AN_A
20H3216N_AN_A7.73N_AN_AN_A
21H4317N_AN_A7.32N_AN_AN_A
22H5318N_AN_A7.32N_AN_AN_A
23H1114N_AN_A9.87N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB02214||

C12N14 Mass data:148.088815007
C13N14 Mass data:158.122363385
C12N15 Mass data:148.088815007
C13N15 Mass data:158.122363385

Miscellanea

Order_Status:DONE
Organism:ccr; map; nfa; sco; ko; msm; rha; hsa; asp62977; asp76114; bhal86665; bpse28450; caulo; ceff196164; hsp64091; lpla220668; mlot381; neur228410; nfar247156; oihe182710; save227882; scoe1902; fal; ret
Location:Fridge C UW Box 4 I6
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc;um-bbd
Similar Structure:
Comments: