1-Hexene

Details

• Internal ID: 1e0f007e-4652-450c-a513-77103e40a699
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Unsaturated aliphatic hydrocarbons
• IUPAC Name: hex-1-ene
• SMILES (Canonical): CCCCC=C
• SMILES (Isomeric): CCCCC=C
• InChI: InChI=1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3
• InChI Key: LIKMAJRDDDTEIG-UHFFFAOYSA-N
• Popularity: 4,770 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂
• Molecular Weight: 84.16 g/mol
• Exact Mass: 84.093900383 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.40

Synonyms

• Hex-1-ene
• 592-41-6
• Hexene
• Hexene-1
• 1-n-Hexene
• Butylethylene
• Hexylene
• Butyl ethylene
• Dialene 6
• n-Hexene
• Linealene 6
• Hexene, 1-
• NSC 74121
• alpha-hexene
• HSDB 1079
• EINECS 209-753-1
• UNII-B38ZZ8C206
• DTXSID4025402
• CHEBI:24579
• AI3-28797
• B38ZZ8C206
• Alkenes, C6-7 alpha-
• Alkenes, C6-9 alpha-
• NSC-74121
• UN2370
• Alkenes, C6-7 .alpha.-
• Alkenes, C6-9 .alpha.-
• DTXCID105402
• EC 209-753-1
• EINECS 271-244-5
• EINECS 272-188-4
• 1-Hexene, 97%
• 68526-99-8
• 68783-15-3
• 26746-82-7
• C6
• hexacarbene
• Hexeno
• 5-hexene
• 1-Hexeno
• Dialen 6
• Neodene 6 XHP
• 1-N-Hexeno
• HXE (CHRIS Code)
• .ALPHA.-HEXENE
• HEXENE [INCI]
• 1-HEXENE [HSDB]
• 1-Hexene, >=99%
• 1-Hexene, 98.5%
• 1(OR 2)-HEXENE
• 2(OR 3)-HEXENE
• 1-Hexene, analytical standard
• CHEMBL1548726
• NSC74121
• Tox21_200723
• MFCD00009505
• NA2370
• STL453688
• AKOS009031382
• 1-C6H12
• LS-2158
• UN 2370
• 1-Hexene, purum, >=96.0% (GC)
• NCGC00091703-01
• NCGC00091703-02
• NCGC00258277-01
• 1-Hexene [UN2370] [Flammable liquid]
• CAS-592-41-6
• 1-Hexene [UN2370] [Flammable liquid]
• FT-0607890
• H0121
• S0336
• A832221
• Q161637
• InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H
• 542-41-6

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	14125.4 nM	Potency	via CMAUP
CHEMBL1963	P16473	Thyroid stimulating hormone receptor	25118.9 nM; 25118.9 nM	Potency; Potency	via CMAUP; via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	88.63%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.70%	92.08%
CHEMBL240	Q12809	HERG	86.97%	89.76%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	85.86%	85.40%
CHEMBL2996	Q05655	Protein kinase C delta	84.94%	97.79%
CHEMBL2885	P07451	Carbonic anhydrase III	82.68%	87.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.12%	99.17%
CHEMBL299	P17252	Protein kinase C alpha	81.64%	98.03%
CHEMBL1907	P15144	Aminopeptidase N	80.71%	93.31%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.58%	91.81%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.03%	96.09%

Plants that contains it

• Acacia aulacocarpa
• Anemonastrum flaccidum
• Ardisia neriifolia
• Aspidosperma subincanum
• Caryocar coriaceum
• Cryptocarya aschersoniana
• Eupatorium argentinum
• Garcinia madruno
• Guatteria ucayalina
• Juniperus brevifolia
• Lonicera japonica
• Peritassa compta
• Psiadia dentata

Cross-Links

• PubChem: 11597
• NPASS: NPC178306
• ChEMBL: CHEMBL1548726
• LOTUS: LTS0038568
• wikiData: Q161637