Pentyl acetate

Details

• Internal ID: 738d1557-f3c7-4d73-999a-ad108c418397
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: pentyl acetate
• SMILES (Canonical): CCCCCOC(=O)C
• SMILES (Isomeric): CCCCCOC(=O)C
• InChI: InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3
• InChI Key: PGMYKACGEOXYJE-UHFFFAOYSA-N
• Popularity: 3,508 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₄O₂
• Molecular Weight: 130.18 g/mol
• Exact Mass: 130.099379685 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.74
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• Pentyl acetate
• 628-63-7
• n-Amyl acetate
• N-PENTYL ACETATE
• Acetic acid, pentyl ester
• Amyl acetic ester
• 1-Pentyl acetate
• n-Pentyl ethanoate
• Birnenoel
• Pent-acetate
• Acetic acid, amyl ester
• Amyl acetic ether
• Pent-acetate 28
• 1-Pentanol acetate
• Acetic acid pentyl ester
• Amylazetat
• Octan amylu
• Acetate d'amyle
• Primary amyl acetate
• pentyl ethanoate
• Prim-amyl acetate
• Amylazetat [German]
• Holiday Pet Repellent
• Holiday Repellent Dust
• Octan amylu [Polish]
• Caswell No. 049A
• n-Amyl acetate, normal
• Amylester kyseliny octove
• Acetic acid n-amyl ester
• 1-Acetoxypentane
• Acetate d'amyle [French]
• NSC 7923
• Amyl acetate, n-
• 1-Pentanol, acetate
• 828-63-7
• Dymon SWH Wasp & Hornet Spray
• HSDB 5126
• Amylester kyseliny octove [Czech]
• n-Amyl acetate, normal (natural)
• EINECS 211-047-3
• UN1104
• Amyl acetate (commercial)
• EPA Pesticide Chemical Code 000169
• Pentyl ester of acetic acid
• BRN 1744753
• Acetic acid, n-pentyl ester
• UNII-92Q24NH7AS
• AI3-02729
• 92Q24NH7AS
• DTXSID1027263
• CHEBI:87362
• NSC-7923
• 4-02-00-00152 (Beilstein Handbook Reference)
• DTXCID107263
• CAS-628-63-7
• pentylacetat
• pentylacetate
• pentylethanoate
• n-pentylacetate
• Amyl acetates
• Acetic acid amyl
• N Amyl Acetate
• MFCD00009500
• Pentyl acetate, 99%
• Acetic Acid Amyl Ester
• AEC (CHRIS Code)
• Acetic acid, N-amyl ester
• AMYL ACETATE [II]
• AMYL ACETATE [INCI]
• SCHEMBL10663
• WLN: 5OV1
• AMYL ACETATE [MART.]
• CHEMBL47769
• Amyl acetate, >=99%, FG
• N-AMYL ACETATE [HSDB]
• n-Amyl acetate, technical grade
• NSC7923
• Pentyl acetate, analytical standard
• Tox21_201628
• Tox21_300360
• LMFA07010176
• NA1104
• STL268857
• AKOS009031544
• NCGC00248005-01
• NCGC00248005-02
• NCGC00254285-01
• NCGC00259177-01
• A0021
• Amyl acetates [UN1104] [Flammable liquid]
• Amyl acetates [UN1104] [Flammable liquid]
• EN300-19874
• A834045
• Pentyl acetate, puriss. p.a., >=98.5% (GC)
• Q416972
• J-003589
• Z104475894
• InChI=1/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.9126	91.26%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6323	63.23%
OATP2B1 inhibitior	-	0.8406	84.06%
OATP1B1 inhibitior	+	0.9392	93.92%
OATP1B3 inhibitior	+	0.9242	92.42%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9301	93.01%
P-glycoprotein inhibitior	-	0.9884	98.84%
P-glycoprotein substrate	-	0.9669	96.69%
CYP3A4 substrate	-	0.6419	64.19%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.9618	96.18%
CYP2C9 inhibition	-	0.9302	93.02%
CYP2C19 inhibition	-	0.9245	92.45%
CYP2D6 inhibition	-	0.9220	92.20%
CYP1A2 inhibition	+	0.5342	53.42%
CYP2C8 inhibition	-	0.9537	95.37%
CYP inhibitory promiscuity	-	0.8416	84.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6300	63.00%
Carcinogenicity (trinary)	Non-required	0.6069	60.69%
Eye corrosion	+	0.9871	98.71%
Eye irritation	+	0.9784	97.84%
Skin irritation	+	0.6512	65.12%
Skin corrosion	-	0.9821	98.21%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7424	74.24%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	+	0.7396	73.96%
Respiratory toxicity	-	1.0000	100.00%
Reproductive toxicity	-	0.9556	95.56%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.7828	78.28%
Acute Oral Toxicity (c)	III	0.8576	85.76%
Estrogen receptor binding	-	0.9450	94.50%
Androgen receptor binding	-	0.7371	73.71%
Thyroid receptor binding	-	0.8762	87.62%
Glucocorticoid receptor binding	-	0.9296	92.96%
Aromatase binding	-	0.8793	87.93%
PPAR gamma	-	0.8840	88.40%
Honey bee toxicity	-	0.9891	98.91%
Biodegradation	+	1.0000	100.00%
Crustacea aquatic toxicity	+	0.5594	55.94%
Fish aquatic toxicity	+	0.8849	88.49%

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	94.47%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.25%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.04%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.41%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.63%	97.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.64%	96.95%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	86.04%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.45%	97.21%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.87%	92.08%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.86%	94.33%
CHEMBL2885	P07451	Carbonic anhydrase III	80.27%	87.45%

Plants that contains it

• Akebia quinata
• Akebia trifoliata
• Fragaria × ananassa
• Polygala senega
• Vitis vinifera

Cross-Links

• PubChem: 12348
• NPASS: NPC248233
• LOTUS: LTS0155056
• wikiData: Q416972