Hexyl butyrate

Details

• Internal ID: 22382018-9e60-412d-a69a-c3f5b036fcba
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: hexyl butanoate
• SMILES (Canonical): CCCCCCOC(=O)CCC
• SMILES (Isomeric): CCCCCCOC(=O)CCC
• InChI: InChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3
• InChI Key: XAPCMTMQBXLDBB-UHFFFAOYSA-N
• Popularity: 258 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀O₂
• Molecular Weight: 172.26 g/mol
• Exact Mass: 172.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.91
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• 2639-63-6
• Hexyl butanoate
• Butanoic acid, hexyl ester
• Butyric Acid Hexyl Ester
• n-Hexyl butyrate
• n-Hexyl butanoate
• Butyric acid, hexyl ester
• 1-Hexyl butyrate
• n-Hexyl n-butanoate
• Hexyl butyrate (natural)
• FEMA No. 2568
• n-Hexyl n-butyrate
• EINECS 220-136-6
• BRN 1754469
• n-Butyric acid n-hexyl ester
• UNII-74HY6P24G7
• AI3-33290
• DTXSID8047559
• CHEBI:87559
• 74HY6P24G7
• butanoic acid hexyl ester
• WE(6:0/4:0)
• Hexyl-N-butyrate
• Butyric acid hexyl
• Hexyl Butyrate Natural
• HEXYL BUTYRATE [FCC]
• HEXYL BUTYRATE [FHFI]
• SCHEMBL128437
• Hexyl butyrate, >=98%, FG
• CHEMBL3182794
• DTXCID6027559
• XAPCMTMQBXLDBB-UHFFFAOYSA-N
• Hexyl butyrate, analytical standard
• Tox21_302445
• LMFA07010419
• MFCD00048884
• AKOS015903168
• Hexyl butyrate, natural, >=98%, FG
• LS-2810
• NCGC00256849-01
• CAS-2639-63-6
• B1891
• CS-0188267
• FT-0686710
• F71275
• Q2928816

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.9427	94.27%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6090	60.90%
OATP2B1 inhibitior	-	0.8359	83.59%
OATP1B1 inhibitior	+	0.9170	91.70%
OATP1B3 inhibitior	+	0.9171	91.71%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8846	88.46%
P-glycoprotein inhibitior	-	0.9758	97.58%
P-glycoprotein substrate	-	0.9373	93.73%
CYP3A4 substrate	-	0.5754	57.54%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.9513	95.13%
CYP2C9 inhibition	-	0.9277	92.77%
CYP2C19 inhibition	-	0.9391	93.91%
CYP2D6 inhibition	-	0.9225	92.25%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.8523	85.23%
CYP inhibitory promiscuity	-	0.8517	85.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6400	64.00%
Carcinogenicity (trinary)	Non-required	0.6625	66.25%
Eye corrosion	+	0.9870	98.70%
Eye irritation	+	0.9867	98.67%
Skin irritation	-	0.6447	64.47%
Skin corrosion	-	0.9941	99.41%
Ames mutagenesis	-	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7239	72.39%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5090	50.90%
skin sensitisation	+	0.7184	71.84%
Respiratory toxicity	-	1.0000	100.00%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.5254	52.54%
Acute Oral Toxicity (c)	III	0.8356	83.56%
Estrogen receptor binding	-	0.9307	93.07%
Androgen receptor binding	-	0.8696	86.96%
Thyroid receptor binding	-	0.8987	89.87%
Glucocorticoid receptor binding	-	0.8784	87.84%
Aromatase binding	-	0.9215	92.15%
PPAR gamma	-	0.8321	83.21%
Honey bee toxicity	-	0.9860	98.60%
Biodegradation	+	0.9000	90.00%
Crustacea aquatic toxicity	+	0.7418	74.18%
Fish aquatic toxicity	+	0.9484	94.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	95.89%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.05%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.35%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.01%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	91.15%	85.94%
CHEMBL202	P00374	Dihydrofolate reductase	87.79%	89.92%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	87.05%	96.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.63%	91.81%
CHEMBL2581	P07339	Cathepsin D	86.33%	98.95%
CHEMBL2885	P07451	Carbonic anhydrase III	85.51%	87.45%
CHEMBL230	P35354	Cyclooxygenase-2	85.09%	89.63%
CHEMBL299	P17252	Protein kinase C alpha	82.57%	98.03%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.53%	94.33%
CHEMBL221	P23219	Cyclooxygenase-1	80.46%	90.17%

Plants that contains it

• Cannabis sativa
• Capsicum annuum
• Chaenomeles sinensis
• Cleistopholis patens
• Heracleum antasiaticum
• Heracleum persicum
• Lavandula angustifolia
• Lavandula latifolia
• Malpighia emarginata
• Mandragora officinarum
• Musa × paradisiaca
• Pelargonium quercifolium
• Prunus armeniaca
• Pterocarpus indicus
• Spondias mombin
• Thymus camphoratus
• Thymus willkommii
• Vanilla planifolia
• Vitis vinifera

Cross-Links

• PubChem: 17525
• NPASS: NPC154396
• LOTUS: LTS0152192
• wikiData: Q105191969