Butyl laurate

Details

• Internal ID: 86b502fe-d879-4f16-875e-224f83bf2683
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: butyl dodecanoate
• SMILES (Canonical): CCCCCCCCCCCC(=O)OCCCC
• SMILES (Isomeric): CCCCCCCCCCCC(=O)OCCCC
• InChI: InChI=1S/C16H32O2/c1-3-5-7-8-9-10-11-12-13-14-16(17)18-15-6-4-2/h3-15H2,1-2H3
• InChI Key: NDKYEUQMPZIGFN-UHFFFAOYSA-N
• Popularity: 61 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₃₂O₂
• Molecular Weight: 256.42 g/mol
• Exact Mass: 256.240230259 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 6.50
• Atomic LogP (AlogP): 5.25
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 13

Synonyms

• Butyl dodecanoate
• 106-18-3
• DODECANOIC ACID, BUTYL ESTER
• n-Butyl laurate
• Lauric acid, butyl ester
• Lauric acid n-butyl ester
• Bytyl laurate
• Butyl dodecylate
• Lauric acid butyl ester
• FEMA No. 2206
• n-Butyl n-dodecanoate
• dodecanoic acid butyl ester
• 23985OCM4H
• NSC-3920
• Bytyl laurate (natural)
• butyllaurate
• Butyldodecanoate
• UNII-23985OCM4H
• NSC 3920
• EINECS 203-370-3
• AI3-08303
• Dodecanoic acid,butylester
• Butyl laurate, >=99%
• SCHEMBL81478
• BUTYL LAURATE [FHFI]
• DTXSID4059336
• FEMA 2206
• Lauric acid, butyl ester (8CI)
• NSC3920
• CHEBI:174365
• LMFA07010793
• MFCD00042870
• AKOS015901457
• Butyl dodecanoate, >=99.0% (GC)
• HY-W127330
• BS-48879
• CS-0185571
• FT-0754484
• L0083
• E78202
• A801394
• J-001551
• Q27253736

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.9004	90.04%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6090	60.90%
OATP2B1 inhibitior	-	0.8434	84.34%
OATP1B1 inhibitior	+	0.9221	92.21%
OATP1B3 inhibitior	+	0.9171	91.71%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.5725	57.25%
P-glycoprotein inhibitior	-	0.9086	90.86%
P-glycoprotein substrate	-	0.9519	95.19%
CYP3A4 substrate	-	0.5869	58.69%
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	-	0.8696	86.96%
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	+	0.9644	96.44%
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	-	0.4271	42.71%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5090	50.90%
skin sensitisation	+	0.7184	71.84%
Respiratory toxicity	-	0.9889	98.89%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.6099	60.99%
Acute Oral Toxicity (c)	III	0.8356	83.56%
Estrogen receptor binding	-	0.8923	89.23%
Androgen receptor binding	-	0.8619	86.19%
Thyroid receptor binding	-	0.5904	59.04%
Glucocorticoid receptor binding	-	0.8961	89.61%
Aromatase binding	-	0.7975	79.75%
PPAR gamma	-	0.7750	77.50%
Honey bee toxicity	-	0.9892	98.92%
Biodegradation	+	0.9500	95.00%
Crustacea aquatic toxicity	+	0.7618	76.18%
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	97.18%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.04%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.65%	97.29%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.98%	92.08%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.50%	85.94%
CHEMBL230	P35354	Cyclooxygenase-2	89.95%	89.63%
CHEMBL2581	P07339	Cathepsin D	89.14%	98.95%
CHEMBL299	P17252	Protein kinase C alpha	85.27%	98.03%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.72%	91.81%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.76%	92.86%
CHEMBL5255	O00206	Toll-like receptor 4	82.64%	92.50%
CHEMBL221	P23219	Cyclooxygenase-1	82.41%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	82.06%	97.79%
CHEMBL2885	P07451	Carbonic anhydrase III	81.67%	87.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.00%	91.11%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.92%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.27%	94.33%

Plants that contains it

• Mandragora officinarum

Cross-Links

• PubChem: 61015
• LOTUS: LTS0083034
• wikiData: Q27253736