Hexanal

  • GreenMolBD CID : 20
  • Molecular Formula : C6H12O
  • Molecular Weight : 100.161
  • Exact Molecular Mass : 100.089
  • IUPAC Name : hexanal
  • InChI : InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
  • InChI Key : JARKCYVAAOWBJS-UHFFFAOYSA-N
  • Canonical SMILES : CCCCCC=O
  • Isomeric SMILES : CCCCCC=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
1.7656 17.07 0 1 7 4 0 0 3.0206 161.65 136.809 0.619617

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-80.633011 2.45 -4.877 -10.58714 0.83363 5.71

4. Compound Reactivity

DLP nRFG nLMR
6 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 2.5177 36061.2 0.578975 Moderate Weak Mild Degradable 0.0485503 19.4007

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
HEXANAL
Caproaldehyde
66-25-1
Hexaldehyde
Caproic aldehyde
Capronaldehyde
1-Hexanal
n-Hexanal
Hexanaldehyde
n-Caproaldehyde
Hexylaldehyde
Aldehyde C-6
Hexyl aldehyde
n-Capronaldehyde
n-Caproylaldehyde
Hexoic aldehyde
n-Hexaldehyde
C6 aldehyde
n-Caproic aldehyde
Kapronaldehyd
Hexanal (natural)
Kapronaldehyd [Czech]
n-Hexylaldehyde
FEMA Number 2557
UNII-9DC2K31JJQ
NSC 2596
hexan-1-al
FEMA No. 2557
C6H12O
CCRIS 3219
HSDB 560
1-HEXYLALDEHYDE
EINECS 200-624-5
UN1207
n-C5H11CHO
BRN 0506198
9DC2K31JJQ
AI3-15364
CHEMBL280331
CHEBI:88528
JARKCYVAAOWBJS-UHFFFAOYSA-N
MFCD00007027
DSSTox_CID_1604
DSSTox_RID_76231
DSSTox_GSID_21604
CAS-66-25-1
E-2-hexanal
capronaidehyde
1-hexanone
Aldehyde C6
Aldehydes, C6
PubChem3077
Hexanal, 98%
6-OXOHEXYL
Hexanal (Capronaldehyde)
AC1Q2VPQ
ACMC-1BFR4
EC 200-624-5
AC1L1LZ0
WLN: VH5
Hexanal, analytical standard
SCHEMBL22263
Caproaldehyde, Hexyl aldehyde
n-HEXALDEHYDE, 98%
4-01-00-03296 (Beilstein Handbook Reference)
KSC353M9N
DTXSID2021604
CTK2F3696
NSC2596
Hexanal, natural, >=90%, FG
Hexanal, natural, >=95%, FG
MolPort-001-769-760
Hexanal, >=97%, FCC, FG
KS-000000MX
NSC-2596
ZINC1641021
Tox21_201933
Tox21_303342
7134AH
ANW-35172
BDBM50028824
LMFA06000109
STL280331
AKOS009156478
EBD3061058
LS-2339
NE10466
RP18712
RTR-022440
UN 1207
TRA-0203532
NCGC00249137-01
NCGC00257270-01
NCGC00259482-01
AN-23753
CJ-05867
CJ-26448
LP094954
LP104070
OR012182
SC-06151
Hexaldehyde [UN1207] [Flammable liquid]
DB-054893
TR-022440
FT-0631290
Hexaldehyde [UN1207] [Flammable liquid]
EN300-33498
A835388
J-660017
S14-1025
(E)-2-Hexanal
59282-49-4

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Hexanal
Abelmoschus esculentus (L.) Moench Pod 3
Aquilaria malaccensis Wood 7
Colocasia esculenta Linn. Cormel 2 , 5
Coriandrum sativum Linn. Seed 31
Helianthus annuus Flower 8
Juglans regia Fruit 3
Lantana camara L Seed 4
Litchi chinensis Fruit 4 , 8 , 11
Mangifera indica Fruit Pulp; Fruit 6 , 7
Olea europea Leaf 2 , 4 , 6
Tamarindus indica Leaf; Fruit; pulp 2 , 9 , 10
Viola odorata Leaf 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 0.0162 743075
63 Olfactory receptor 17 Rattus norvegicus 1.33E+5 10.1016/j.chembiol.2008.10.014 19101476
48 Phenylethanolamine N-methyltransferase Bos taurus 314000 7205880
51 retinoic acid receptor alpha RARA Homo sapiens 63.8134 1159555
47 thyroid hormone receptor beta Thrb Rattus norvegicus 76.9588 743066
64 vitamin D receptor VDR Homo sapiens 12.3013 743222

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
162630901ChemTikSource URLSource DetailCTK2F3696Source Record URL
174549898WutechSource URLSource DetailRP18712Source Record URL
3603033691717 CheMall CorporationSource URLSource DetailBG07144657Source Record URL
3603038751717 CheMall CorporationSource URLSource DetailBG07145163Source Record URL
355172243MuseChemSource URLSource DetailR022167Source Record URL
312636058BiocoreSource URLSource DetailBIE138394Source Record URL
152182754Vitas-M LaboratorySource URLSource DetailSTL280331Source Record URL
104311337ABI ChemSource URLSource DetailAC1L1LZ0Source Record URL
117426898ABI ChemSource URLSource DetailAC1Q2VPQSource Record URL
252499980AK Scientific, Inc. (AKSCI)Source URLSource Detail7134AHSource Record URL
354702880LGC StandardsSource URLSource DetailDRE-C14195000Source Record URL
340511437LGC StandardsSource URLSource DetailDRE-CA14195000Source Record URL
223485256Wolves R&D chemicalSource URLSource DetailEBD3061058Source Record URL
175796972Angene ChemicalSource URLSource DetailAGN-PC-01ZC4ASource Record URL
374061661Combi-BlocksSource URLSource DetailQE-6041Source Record URL
87570577TCI (Tokyo Chemical Industry)Source URLSource DetailH0133Source Record URL
318515025CambridgeChemSource URLSource DetailT74998Source Record URL
57323243NovoSeekSource URLSource Detail6184Source Record URL
24847229Sigma-AldrichSource URLSource Detail115606_ALDRICHSource Record URL
329751626Sigma-AldrichSource URLSource Detail18109_SIALSource Record URL
24901143Sigma-AldrichSource URLSource DetailW255718_ALDRICHSource Record URL
24901144Sigma-AldrichSource URLSource DetailW255726_ALDRICHSource Record URL
24901145Sigma-AldrichSource URLSource DetailW255734_ALDRICHSource Record URL
318165858labseekerSource URLSource DetailSC-06151Source Record URL
204377982TractusSource URLSource DetailRTR-022440Source Record URL
204938848TractusSource URLSource DetailTR-022440Source Record URL
252270891TractusSource URLSource DetailTRA-0203532Source Record URL
341118086Boc SciencesSource URLSource Detail66-25-1Source Record URL
310274582Glentham Life Sciences Ltd.Source URLSource DetailGK6193Source Record URL
88812744MolPortSource URLSource DetailMolPort-001-769-760Source Record URL
252403375MolepediaSource URLSource DetailM90000660PSource Record URL
202826055Debye Scientific Co., LtdSource URLSource DetailDB-054893Source Record URL
290057218Aurora Fine Chemicals LLCSource URLSource DetailK02.096.431Source Record URL
277333166Alfa ChemistrySource URLSource Detail66-25-1Source Record URL
131370054EnamineSource URLSource DetailEN300-33498Source Record URL
160802673AnwardSource URLSource DetailANW-35172Source Record URL
162269586AchemicaSource URLSource DetailACMC-1BFR4Source Record URL
225184439Aurum Pharmatech LLCSource URLSource DetailNE10466Source Record URL
223491221A&J Pharmtech CO., LTD.Source URLSource DetailCJ-05867Source Record URL
223511802A&J Pharmtech CO., LTD.Source URLSource DetailCJ-26448Source Record URL
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255369071BiosynthSource URLSource DetailJ-660017Source Record URL
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136913103CAPOTSource URLSource DetailPubChem3077Source Record URL
316396242abcr GmbHSource URLSource DetailAB117020Source Record URL
346694888LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN00195682Source Record URL
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3135387ChemExper Chemical DirectorySource URLSource DetailsNq@@djkUP@Source Record URL
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316970577ParchemSource URLSource Detail35534Source Record URL
316605702ParchemSource URLSource Detail8281Source Record URL
85086643MP BiomedicalsSource URLSource Detail157360Source Record URL
56368632MP BiomedicalsSource URLSource Detail209759Source Record URL
318599248Chem-Space.com DatabaseSource URLSource DetailCSC000737632Source Record URL
223678075AN PharmaTechSource URLSource DetailAN-23753Source Record URL
126677913ChemMolSource URLSource Detail49416562Source Record URL
241113106ChemMolSource URLSource Detail99122210Source Record URL
342431876Wubei-BiochemSource URLSource DetailWB013538SUSource Record URL
29203912R&D ChemicalsSource URLSource Detail3326Source Record URL
256234271ZINCSource URLSource DetailZINC1641021Source Record URL
374166777AA BLOCKSSource URLSource DetailAA0032R3Source Record URL
354304692iChemical Technology USA IncSource URLSource DetailEBD3061058Source Record URL
164815084Finetech Industry LimitedSource URLSource DetailFT-0631290Source Record URL
349225254Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0743400Source Record URL
131322930Amadis ChemicalSource URLSource DetailA835388Source Record URL
145467741AKos Consulting & SolutionsSource URLSource DetailAKOS009156478Source Record URL
162077336Chembase.cnSource URLSource Detail90539Source Record URL
223349441Oakwood ProductsSource URLSource Detail094968Source Record URL