Nonanal

  • GreenMolBD CID : 53
  • Molecular Formula : C9H18O
  • Molecular Weight : 142.242
  • Exact Molecular Mass : 142.136
  • IUPAC Name : nonanal
  • InChI : InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3
  • InChI Key : GYHFUZHODSMOHU-UHFFFAOYSA-N
  • Canonical SMILES : CCCCCCCCC=O
  • Isomeric SMILES : CCCCCCCCC=O
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.

1.2. Taxonomy Tree

1.3. Alternative Parent

Alpha-hydrogen aldehydes; Organic oxides; Hydrocarbon derivatives;

1.4. Molecular Framework

Aliphatic acyclic compounds

1.5. Substituents

Medium-chain aldehyde; Alpha-hydrogen aldehyde; Organic oxide; Hydrocarbon derivative; Aliphatic acyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
2.9359 17.07 0 1 10 7 0 0 4.4057 234.938 188.506 0.605446

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-106.267408 2.44 -4.878 -10.58588 0.82911 5.707

4. Compound Reactivity

DLP nRFG nLMR
3 0 1

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Non-Carcinogen Non-Mutagen Non-Toxic 3.73334 30197.6 0.862609 Moderate Weak None Degradable 0.00619435 4.78229

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
NONANAL
Pelargonaldehyde
1-Nonanal
124-19-6
Nonanaldehyde
Nonyl aldehyde
n-Nonaldehyde
Nonylic aldehyde
Nonylaldehyde
Nonaldehyde
n-Nonanal
1-Nonaldehyde
Nonanoic aldehyde
Pelargonic aldehyde
Aldehyde C-9
1-Nonyl aldehyde
C-9 aldehyde
n-Nonylaldehyde
Nonoic aldehyde
NONYL ALDEHYDE,N-
NCI-C61018
UNII-2L2WBY9K6T
Aldehyde C9
NSC 5518
CCRIS 664
FEMA No. 2782
HSDB 7229
EINECS 204-688-5
BRN 1236701
AI3-04859
CHEBI:84268
NSC5518
GYHFUZHODSMOHU-UHFFFAOYSA-N
MFCD00007030
SBB059872
non-aldehyde
n-Nonan-1-al
C9-11 Aldehydes
C9-11-Aldehydes
Nonyl aldehyde, n-
Nonanal, 95%
n-NONYL ALDEHYDE
AC1Q2VXK
ACMC-1BPU8
DSSTox_CID_1639
AC1L1LC8
WLN: VH8
Nonanal, analytical standard
2L2WBY9K6T
DSSTox_RID_76253
DSSTox_GSID_21639
SCHEMBL22860
Nonanal, >=95%, FCC
4-01-00-03352 (Beilstein Handbook Reference)
Nonanal, natural, 97%, FG
QSPL 015
SCHEMBL8876408
CHEMBL2228376
DTXSID9021639
CTK0H8261
KS-00000WOW
MolPort-001-783-881
NSC-5518
ZINC1686990
EINECS 278-296-8
Tox21_303603
2984AD
ANW-18196
LMFA06000040
LS-694
AKOS009158987
RTR-003756
TRA0004138
NCGC00257442-01
AN-43522
CAS-124-19-6
KB-58723
LP109307
DB-041769
TR-003756
FT-0631724
N0296
ST51046137
C-4492
J-005053
I14-13650
918959-88-3
75718-12-6
EC 204-688-5
Nonanal, natural, >=98%, FG

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Nonanal
Abelmoschus esculentus (L.) Moench Pod 3
Abelmoschus moschatus (L.) Medic. Seed 5
Aquilaria malaccensis Wood 7
Colocasia esculenta Linn. Cormel 2 , 5
Coriandrum sativum Linn. Stem; Seed; Leaf 1 , 8 , 13 , 18 , 31 , 32
Crinum latifolium L.  Leaf 1
Cucurbita maxima Duchesne Leaf 1
Juglans regia Fruit 3
Lantana camara L Aerial 2
Litchi chinensis Fruit 4
Mangifera indica Fruit Pulp; Fruit 6 , 7
Olea europea Leaf 2
Rosa damascena Petal 6 , 12
Tamarindus indica Fruit 9 , 12
Viola odorata Leaf 5
Zanthoxylum rhetsa Seed 5

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID
57 estrogen receptor 1 ESR1 Homo sapiens 25.9986 743078
57 estrogen receptor 1 ESR1 Homo sapiens 30.8994 743069
26 GLI family zinc finger 3 GLI3 Homo sapiens 2.7306 1259369
26 GLI family zinc finger 3 GLI3 Homo sapiens 14.4963 1259392
89 nuclear receptor subfamily 1 group H member 4 NR1H4 Homo sapiens 0.0022 743217
80 nuclear receptor subfamily 1 group I member 3 NR1I3 Homo sapiens 54.4827 1224838
51 retinoic acid receptor alpha RARA Homo sapiens 17.2289 1159552
51 retinoic acid receptor alpha RARA Homo sapiens 76.9588 1159553
64 vitamin D receptor VDR Homo sapiens 54.9477 743223

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
204362958TractusSource URLSource DetailRTR-003756Source Record URL
135562007TractusSource URLSource DetailTR-003756Source Record URL
252270802TractusSource URLSource DetailTRA0004138Source Record URL
3134099ChemExper Chemical DirectorySource URLSource DetailHedH@@RUUUjjh@@Source Record URL
24867983Sigma-AldrichSource URLSource Detail442719_SUPELCOSource Record URL
24897621Sigma-AldrichSource URLSource DetailN30803_ALDRICHSource Record URL
24901324Sigma-AldrichSource URLSource DetailW278203_ALDRICHSource Record URL
329830531Sigma-AldrichSource URLSource DetailW278220_ALDRICHSource Record URL
321917695AcadechemSource URLSource DetailACDS-036528Source Record URL
318512577CambridgeChemSource URLSource DetailT18389Source Record URL
202557228Debye Scientific Co., LtdSource URLSource DetailDB-041769Source Record URL
256252913ZINCSource URLSource DetailZINC1686990Source Record URL
252474866AK Scientific, Inc. (AKSCI)Source URLSource Detail2984ADSource Record URL
126687950ChemMolSource URLSource Detail49426600Source Record URL
164815518Finetech Industry LimitedSource URLSource DetailFT-0631724Source Record URL
162474476ChemTikSource URLSource DetailCTK0H8261Source Record URL
162160569Nanjing KaimuboSource URLSource DetailKB-58723Source Record URL
346438027King ScientificSource URLSource DetailKS-00000WOWSource Record URL
223656790AN PharmaTechSource URLSource DetailAN-43522Source Record URL
3603505531717 CheMall CorporationSource URLSource DetailBG07191841Source Record URL
354317087iChemical Technology USA IncSource URLSource DetailEBD2331419Source Record URL
143434289TimTecSource URLSource DetailSBB059872Source Record URL
143803865TimTecSource URLSource DetailST51046137Source Record URL
254789318Boc SciencesSource URLSource Detail124-19-6Source Record URL
29204458R&D ChemicalsSource URLSource Detail2789Source Record URL
277325253Alfa ChemistrySource URLSource Detail124-19-6Source Record URL
252376600AHH Chemical co.,ltdSource URLSource DetailMT-20241Source Record URL
346676053LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN00159549Source Record URL
342432519Wubei-BiochemSource URLSource DetailWB052602SUSource Record URL
162271349AchemicaSource URLSource DetailACMC-1BPU8Source Record URL
318750105Chem-Space.com DatabaseSource URLSource DetailCSC011218696Source Record URL
57311151NovoSeekSource URLSource Detail31289Source Record URL
145470250AKos Consulting & SolutionsSource URLSource DetailAKOS009158987Source Record URL
355190994MuseChemSource URLSource DetailR016666Source Record URL
104310517ABI ChemSource URLSource DetailAC1L1LC8Source Record URL
117427180ABI ChemSource URLSource DetailAC1Q2VXKSource Record URL
162057285Chembase.cnSource URLSource Detail52522Source Record URL
207136049Angene ChemicalSource URLSource DetailAGN-PC-0JKLUJSource Record URL
332859943BiosynthSource URLSource DetailJ-005053Source Record URL
348651155Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0169306Source Record URL
319484070eNovation ChemicalsSource URLSource DetailD544972Source Record URL
316397125abcr GmbHSource URLSource DetailAB118292Source Record URL
310278133Glentham Life Sciences Ltd.Source URLSource DetailGK7344Source Record URL
160785697AnwardSource URLSource DetailANW-18196Source Record URL
87573654TCI (Tokyo Chemical Industry)Source URLSource DetailN0296Source Record URL
104225631ISpharmSource URLSource DetailI14-13650Source Record URL
316605871ParchemSource URLSource Detail8652Source Record URL
88826865MolPortSource URLSource DetailMolPort-001-783-881Source Record URL
56370325MP BiomedicalsSource URLSource Detail207969Source Record URL
136986145Aurum Pharmatech LLCSource URLSource DetailC-4492Source Record URL