Propyl acetate

Details

• Internal ID: 43fb1496-d66d-46ac-b210-e1a272d527c5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: propyl acetate
• SMILES (Canonical): CCCOC(=O)C
• SMILES (Isomeric): CCCOC(=O)C
• InChI: InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3
• InChI Key: YKYONYBAUNKHLG-UHFFFAOYSA-N
• Popularity: 1,130 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₀O₂
• Molecular Weight: 102.13 g/mol
• Exact Mass: 102.068079557 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 0.96
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 109-60-4
• N-PROPYL ACETATE
• Acetic acid, propyl ester
• Propyl ethanoate
• 1-Acetoxypropane
• 1-Propyl acetate
• n-Propyl ethanoate
• Octan propylu
• Acetic acid n-propyl ester
• Propylacetate
• Acetate de propyle normal
• n-Propyl acetate (natural)
• Acetic acid propyl ester
• FEMA No. 2925
• Propylester kyseliny octove
• NSC 72025
• HSDB 161
• Octan propylu [Polish]
• n-propanol acetate
• EINECS 203-686-1
• Acetic acid, n-propyl ester
• UNII-4AWM8C91G6
• BRN 1740764
• 4AWM8C91G6
• DTXSID6021901
• CHEBI:40116
• AI3-24156
• Acetate de propyle normal [French]
• Propylester kyseliny octove [Czech]
• NSC-72025
• UN1276
• DTXCID301901
• ACETIC ACID,PROPYL ESTER
• EC 203-686-1
• 4-02-00-00138 (Beilstein Handbook Reference)
• PROPYL ACETATE (USP-RS)
• PROPYL ACETATE [USP-RS]
• n-propylacetat
• n-Propyl ester of acetic acid
• ?Propyl acetate
• acetic acid propyl
• Propyl acetate, N-
• ACETATE, PROPYL
• Propyl acetate, 99%
• PAT (CHRIS Code)
• Actate de propyle normal
• CH3COOCH2CH2CH3
• Acetic acid-n-propyl ester
• Propyl ester of acetic acid
• PROPYL ACETATE [MI]
• FEMA NUMBER 2935
• SCHEMBL14991
• PROPYL ACETATE [FCC]
• WLN: 3OV1
• CHEMBL44857
• PROPYL ACETATE [FHFI]
• PROPYL ACETATE [INCI]
• Propyl acetate, >=99.5%
• Propyl acetate, >=98%, FG
• N-PROPYL ACETATE [HSDB]
• N-Propyl acetate LBG-64752
• Propyl Acetate (Fragrance Grade)
• Propyl Acetate (Industrial Grade)
• Propyl acetate, analytical standard
• ACETIC ACID, N-PROPYL ETHER
• NSC72025
• Tox21_202012
• MFCD00009372
• NA1276
• STL280317
• AKOS008949448
• DB01670
• LS-3066
• UN 1276
• NCGC00249148-01
• NCGC00259561-01
• CAS-109-60-4
• A0044
• FT-0621756
• FT-0627474
• Propyl acetate, natural, >=97%, FCC, FG
• n-Propyl acetate [UN1276] [Flammable liquid]
• n-Propyl acetate [UN1276] [Flammable liquid]
• Q415750
• J-002310
• InChI=1/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H
• Propyl acetate, United States Pharmacopeia (USP) Reference Standard
• Propyl Acetate, Pharmaceutical Secondary Standard; Certified Reference Material

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.7992	79.92%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6303	63.03%
OATP2B1 inhibitior	-	0.8445	84.45%
OATP1B1 inhibitior	+	0.9569	95.69%
OATP1B3 inhibitior	+	0.9246	92.46%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8922	89.22%
P-glycoprotein inhibitior	-	0.9837	98.37%
P-glycoprotein substrate	-	0.9840	98.40%
CYP3A4 substrate	-	0.7099	70.99%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.9688	96.88%
CYP2C9 inhibition	-	0.9411	94.11%
CYP2C19 inhibition	-	0.9213	92.13%
CYP2D6 inhibition	-	0.9408	94.08%
CYP1A2 inhibition	+	0.5111	51.11%
CYP2C8 inhibition	-	0.9766	97.66%
CYP inhibitory promiscuity	-	0.8855	88.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.6127	61.27%
Eye corrosion	+	0.9901	99.01%
Eye irritation	+	0.9807	98.07%
Skin irritation	+	0.7942	79.42%
Skin corrosion	-	0.8900	89.00%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7911	79.11%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.6907	69.07%
Respiratory toxicity	-	0.9444	94.44%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.7701	77.01%
Acute Oral Toxicity (c)	III	0.5153	51.53%
Estrogen receptor binding	-	0.9328	93.28%
Androgen receptor binding	-	0.8712	87.12%
Thyroid receptor binding	-	0.9362	93.62%
Glucocorticoid receptor binding	-	0.9593	95.93%
Aromatase binding	-	0.9212	92.12%
PPAR gamma	-	0.9075	90.75%
Honey bee toxicity	-	0.9754	97.54%
Biodegradation	+	1.0000	100.00%
Crustacea aquatic toxicity	-	0.7632	76.32%
Fish aquatic toxicity	+	0.7179	71.79%

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	95.85%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.35%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.07%	96.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.95%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.18%	99.17%

Plants that contains it

• Cucumis melo
• Vitis vinifera
• Zingiber mioga

Cross-Links

• PubChem: 7997
• NPASS: NPC110107
• LOTUS: LTS0093286
• wikiData: Q415750