2-Hexanone

Details

• Internal ID: 55b609e8-c9d9-4f38-b86c-992316f6e93a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: hexan-2-one
• SMILES (Canonical): CCCCC(=O)C
• SMILES (Isomeric): CCCCC(=O)C
• InChI: InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3
• InChI Key: QQZOPKMRPOGIEB-UHFFFAOYSA-N
• Popularity: 2,543 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂O
• Molecular Weight: 100.16 g/mol
• Exact Mass: 100.088815002 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.77
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• Hexan-2-one
• 591-78-6
• Butyl methyl ketone
• Methyl butyl ketone
• 2-Oxohexane
• Propylacetone
• n-Butyl methyl ketone
• Methyl N-butyl ketone
• Hexanone-2
• Ketone, butyl methyl
• MNBK
• methylbutyl ketone
• HSDB 543
• methyl-n-butyl ketone
• 2-Hexanone Methyl n-butyl ketone
• EINECS 209-731-1
• n-C4H9COCH3
• 30637-87-7
• UNII-6QDY60NH6N
• BRN 1737676
• 6QDY60NH6N
• CCRIS 8810
• CHEBI:89206
• 4-01-00-03298 (Beilstein Handbook Reference)
• 2-Hexanone, analytical standard
• 2-hexanona
• 2-hexanal
• hexane-2-one
• 2 -hexanone
• hexan-2-on
• ?2-Hexanone
• methyl-4-pentanone
• Metil-n-butilcetona
• methyl-n-butylketone
• MBK (CHRIS Code)
• 2-HEXANONE [HSDB]
• SCHEMBL43282
• 2-Heksanon (Metylbutylketon)
• Metylbutylketon (2-Heksanon)
• 2-hexanone_GurudeebanSatyavani
• CHEMBL195861
• DTXSID0022068
• METHYL BUTYL KETONE [MI]
• 2-Hexanone, reagent grade, 98%
• METHYLBUTYLKETONE [USP-RS]
• STR04219
• 2-Hexanone (Methyl n-butyl ketone)
• BBL011434
• LMFA12000048
• Methyl butyl ketone; see 2-Hexanone
• MFCD00009482
• STL146542
• AKOS000118992
• 2-Hexanone, purum, >=96.0% (GC)
• Hexanone, 2-; (Methyl n-butyl ketone)
• LS-75436
• PD124154
• Hexanone, 2-; (Methyl n-butyl ketone)
• FT-0612492
• H0114
• EN300-19141
• A801945
• A832195
• Q209404
• J-509559
• Q63399049
• F0001-1552
• InChI=1/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.9101	91.01%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4324	43.24%
OATP2B1 inhibitior	-	0.8409	84.09%
OATP1B1 inhibitior	+	0.9255	92.55%
OATP1B3 inhibitior	+	0.9446	94.46%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9124	91.24%
P-glycoprotein inhibitior	-	0.9812	98.12%
P-glycoprotein substrate	-	0.9547	95.47%
CYP3A4 substrate	-	0.7473	74.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7622	76.22%
CYP3A4 inhibition	-	0.9850	98.50%
CYP2C9 inhibition	-	0.9588	95.88%
CYP2C19 inhibition	-	0.9482	94.82%
CYP2D6 inhibition	-	0.9513	95.13%
CYP1A2 inhibition	+	0.6313	63.13%
CYP2C8 inhibition	-	0.9860	98.60%
CYP inhibitory promiscuity	-	0.8820	88.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Non-required	0.7389	73.89%
Eye corrosion	+	0.9832	98.32%
Eye irritation	+	0.9932	99.32%
Skin irritation	+	0.8333	83.33%
Skin corrosion	-	0.9169	91.69%
Ames mutagenesis	-	0.9600	96.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7725	77.25%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.6468	64.68%
skin sensitisation	+	0.8453	84.53%
Respiratory toxicity	-	1.0000	100.00%
Reproductive toxicity	-	0.8234	82.34%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.6190	61.90%
Acute Oral Toxicity (c)	III	0.8155	81.55%
Estrogen receptor binding	-	0.9751	97.51%
Androgen receptor binding	-	0.9394	93.94%
Thyroid receptor binding	-	0.9250	92.50%
Glucocorticoid receptor binding	-	0.9603	96.03%
Aromatase binding	-	0.9068	90.68%
PPAR gamma	-	0.9010	90.10%
Honey bee toxicity	-	0.9948	99.48%
Biodegradation	+	1.0000	100.00%
Crustacea aquatic toxicity	-	0.5932	59.32%
Fish aquatic toxicity	-	0.6347	63.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.70%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.61%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.44%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.11%	96.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.14%	97.25%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.34%	97.21%

Plants that contains it

• Alkanna cappadocica
• Aloe africana
• Aloe ferox
• Aloe spicata
• Aloe vera
• Artemisia rupestris subsp. rupestris
• Atalantia racemosa
• Brassica juncea
• Buddleja cordata
• Canella winterana
• Clinopodium congestum
• Crambe tatarica
• Diospyros eriantha
• Fritillaria monantha
• Glycyrrhiza glabra
• Hoffmannia strigillosa
• Humulus lupulus
• Millettia erythrocalyx
• Musa × paradisiaca
• Myrsine lancifolia
• Ononis vaginalis
• Origanum minutiflorum
• Prunus persica
• Pteris semipinnata
• Salvia hispanica
• Scorzonera pseudodivaricata
• Solanum stuckertii
• Stenocereus griseus
• Syncarpia hillii
• Syzygium aromaticum
• Trifolium pratense
• Zea mays

Cross-Links

• PubChem: 11583
• NPASS: NPC280073
• LOTUS: LTS0108749
• wikiData: Q209404