1-Octen-3-yl acetate

Details

• Internal ID: 1f3d1dfa-9fc5-4ae8-a099-39357c316bb3
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: oct-1-en-3-yl acetate
• SMILES (Canonical): CCCCCC(C=C)OC(=O)C
• SMILES (Isomeric): CCCCCC(C=C)OC(=O)C
• InChI: InChI=1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3
• InChI Key: DOJDQRFOTHOBEK-UHFFFAOYSA-N
• Popularity: 32 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₂
• Molecular Weight: 170.25 g/mol
• Exact Mass: 170.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.68
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• Oct-1-en-3-yl acetate
• 2442-10-6
• 1-OCTEN-3-OL, ACETATE
• 1-Pentylallyl acetate
• Amyl vinyl carbinol acetate
• 3-Acetoxy-1-octene
• Octenyl acetate
• 3-Acetoxyoctene
• Amyl vinyl carbinyl acetate
• Amyl crotonyl acetate
• Pentyl crotonyl acetate
• 1-Octen-3-ol, 3-acetate
• Pentyl vinyl carbinol acetate
• FEMA No. 3582
• 2242-10-6
• 1-Octenyl-3-acetate
• 2PZ32LCA02
• acetic acid oct-1-en-3-yl ester
• EINECS 219-474-7
• MFCD00036568
• BRN 1722392
• AI3-34394
• 3-Acetoxy octene
• 4,10:5,9-Dicyclo-9,10-secoandrost-1-en-3-one,17-(acetyloxy)-, (4a,5R,10a,17b)- (9CI)
• 1-vinylhexyl acetate
• Octen-3-yl acetate
• ?Acetic ester mushrooms
• 1-Octen-3-yl-acetate
• oct-1-en-3-yl ethanoate
• UNII-2PZ32LCA02
• SCHEMBL111270
• 1-OCTENE-3-OL ACETATE
• DTXSID9051903
• Acetic acid 1-octen-3-yl ester
• CHEBI:180237
• DOJDQRFOTHOBEK-UHFFFAOYSA-N
• CAA44210
• 1-OCTEN-3-YL ACETATE [FCC]
• AKOS015843186
• 1-OCTEN-3-YL ACETATE [FHFI]
• AM84828
• LS-3004
• BS-16234
• SY015801
• CS-0152332
• FT-0653201
• FT-0655261
• O0559
• 1-Octen-3-yl acetate, >=97%, FCC, FG
• D71009
• 4-02-00-00192 (Beilstein Handbook Reference)
• A816187
• A817295
• W-107318
• Q15927659

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.7498	74.98%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Plasma membrane	0.5849	58.49%
OATP2B1 inhibitior	-	0.8473	84.73%
OATP1B1 inhibitior	+	0.9320	93.20%
OATP1B3 inhibitior	+	0.9011	90.11%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9586	95.86%
P-glycoprotein inhibitior	-	0.9795	97.95%
P-glycoprotein substrate	-	0.9129	91.29%
CYP3A4 substrate	-	0.5612	56.12%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8708	87.08%
CYP3A4 inhibition	-	0.8886	88.86%
CYP2C9 inhibition	-	0.9236	92.36%
CYP2C19 inhibition	-	0.8597	85.97%
CYP2D6 inhibition	-	0.9317	93.17%
CYP1A2 inhibition	+	0.6163	61.63%
CYP2C8 inhibition	-	0.9180	91.80%
CYP inhibitory promiscuity	-	0.7405	74.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5600	56.00%
Carcinogenicity (trinary)	Non-required	0.6009	60.09%
Eye corrosion	+	0.9282	92.82%
Eye irritation	+	0.8692	86.92%
Skin irritation	+	0.7271	72.71%
Skin corrosion	-	0.9815	98.15%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6026	60.26%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5824	58.24%
skin sensitisation	+	0.9502	95.02%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.7480	74.80%
Acute Oral Toxicity (c)	III	0.8438	84.38%
Estrogen receptor binding	-	0.8931	89.31%
Androgen receptor binding	-	0.8326	83.26%
Thyroid receptor binding	-	0.7259	72.59%
Glucocorticoid receptor binding	-	0.6291	62.91%
Aromatase binding	-	0.8613	86.13%
PPAR gamma	-	0.8557	85.57%
Honey bee toxicity	-	0.9170	91.70%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5902	59.02%
Fish aquatic toxicity	+	0.9640	96.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.03%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.04%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.35%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.07%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.36%	93.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.79%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.10%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.96%	94.45%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.68%	85.94%
CHEMBL340	P08684	Cytochrome P450 3A4	84.42%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.04%	97.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.71%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	83.32%	94.73%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.93%	92.86%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.20%	91.81%
CHEMBL240	Q12809	HERG	80.01%	89.76%

Plants that contains it

• Agastache foeniculum
• Agastache rugosa
• Artemisia argyi
• Artemisia montana
• Artemisia princeps
• Chrysanthemum morifolium
• Conocephalum conicum
• Conocephalum japonicum
• Lavandula angustifolia
• Lepechinia chamaedryoides
• Mentha × piperita
• Mentha suaveolens
• Pimenta racemosa
• Plagiochila rutilans
• Pycnanthemum floridanum
• Salvia cinnabarina
• Thymus camphoratus

Cross-Links

• PubChem: 17121
• NPASS: NPC185878
• LOTUS: LTS0145212
• wikiData: Q15927659