Nonyl acetate

Details

• Internal ID: 1c829553-751b-46d2-9630-61142bffe271
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: nonyl acetate
• SMILES (Canonical): CCCCCCCCCOC(=O)C
• SMILES (Isomeric): CCCCCCCCCOC(=O)C
• InChI: InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-10H2,1-2H3
• InChI Key: GJQIMXVRFNLMTB-UHFFFAOYSA-N
• Popularity: 283 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₂O₂
• Molecular Weight: 186.29 g/mol
• Exact Mass: 186.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.30
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

• 143-13-5
• Acetic acid, nonyl ester
• n-Nonyl acetate
• Acetic acid n-nonyl ester
• Pelargonyl acetate
• n-Nonanyl acetate
• Nonanol acetate
• n-Nonyl ethanoate
• 1-Acetoxynonane
• Acetate C-9
• Nonyl ethanoate
• 1-Nonyl acetate
• Acetic Acid Nonyl Ester
• Nonyl alcohol, acetate
• FEMA No. 2788
• NONYLACETATE
• EINECS 205-585-8
• NSC 82356
• UNII-M2SE618B1L
• AI3-11583
• M2SE618B1L
• Nonyl alcohol, acetate (6CI)
• DTXSID4047123
• CHEBI:87511
• NSC-82356
• Acetic acid nonyl
• Alpha-nonyl acetate
• Nonyl acetate, FCC
• NONYL ACETATE [FCC]
• NONYL ACETATE [FHFI]
• NONYL ACETATE [INCI]
• N-NONYL ACETATE [MI]
• SCHEMBL115437
• CHEMBL2228457
• DTXCID2027123
• FEMA 2788
• GJQIMXVRFNLMTB-UHFFFAOYSA-N
• NSC82356
• Tox21_302536
• LMFA07010200
• MFCD00027340
• AKOS009031530
• LS-2990
• NCGC00256685-01
• AS-56494
• CAS-143-13-5
• A0041
• CS-0334128
• FT-0621754
• J-007745
• Q9579862

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.8829	88.29%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6090	60.90%
OATP2B1 inhibitior	-	0.8426	84.26%
OATP1B1 inhibitior	+	0.9485	94.85%
OATP1B3 inhibitior	+	0.9171	91.71%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6812	68.12%
P-glycoprotein inhibitior	-	0.9575	95.75%
P-glycoprotein substrate	-	0.9624	96.24%
CYP3A4 substrate	-	0.6240	62.40%
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	-	0.9417	94.17%
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	+	0.9896	98.96%
Skin irritation	-	0.6447	64.47%
Skin corrosion	-	0.9941	99.41%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5897	58.97%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.7802	78.02%
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	+	0.7839	78.39%
Acute Oral Toxicity (c)	III	0.8356	83.56%
Estrogen receptor binding	-	0.8922	89.22%
Androgen receptor binding	-	0.6984	69.84%
Thyroid receptor binding	-	0.8393	83.93%
Glucocorticoid receptor binding	-	0.8300	83.00%
Aromatase binding	-	0.8432	84.32%
PPAR gamma	-	0.8031	80.31%
Honey bee toxicity	-	0.9894	98.94%
Biodegradation	+	1.0000	100.00%
Crustacea aquatic toxicity	+	0.7352	73.52%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.24%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.09%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.58%	97.29%
CHEMBL2581	P07339	Cathepsin D	91.47%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.64%	96.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.60%	92.08%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.98%	97.25%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	84.91%	96.00%
CHEMBL2885	P07451	Carbonic anhydrase III	84.86%	87.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.45%	97.21%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.87%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.20%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.86%	94.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.44%	91.81%

Plants that contains it

• Citrus × aurantium
• Citrus medica
• Cucumis melo
• Mentha arvensis
• Mentha canadensis
• Ophrys sphegodes
• Plectranthus glabratus
• Pogostemon cablin
• Ruta angustifolia
• Ruta graveolens
• Thymus zygioides
• Vitis vinifera

Cross-Links

• PubChem: 8918
• NPASS: NPC223374
• LOTUS: LTS0095833
• wikiData: Q9579862