Propyl propionate

Details

• Internal ID: f99d0afa-c15f-4f60-8c40-1e73c51262a3
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: propyl propanoate
• SMILES (Canonical): CCCOC(=O)CC
• SMILES (Isomeric): CCCOC(=O)CC
• InChI: InChI=1S/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3
• InChI Key: MCSINKKTEDDPNK-UHFFFAOYSA-N
• Popularity: 228 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂O₂
• Molecular Weight: 116.16 g/mol
• Exact Mass: 116.083729621 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.35
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• Propyl propanoate
• 106-36-5
• Propanoic acid, propyl ester
• n-Propyl propionate
• n-Propyl propanoate
• Propionic acid, propyl ester
• n-Propyl n-propionate
• Propylester kyseliny propionove
• FEMA No. 2958
• Propionic Acid Propyl Ester
• NSC 72022
• Propionic acid n-propyl ester
• Propyl ester of propanoic acid
• Propionic acid-propyl ester
• G09TRV00GK
• DTXSID4042337
• CHEBI:89828
• NSC-72022
• WE(3:0/3:0)
• Propyl propionate (natural)
• n-Propylpropropionate
• EINECS 203-389-7
• UNII-G09TRV00GK
• Propylester kyseliny propionove [Czech]
• BRN 1699993
• AI3-24357
• Propyl-propanoate
• chlorhexidineacetate
• n-Propyl n-propanoate
• Propyl propionate, 99%
• SCHEMBL62961
• 4-02-00-00707 (Beilstein Handbook Reference)
• WLN: 3OV2
• PROPYL PROPANOATE [MI]
• PROPYL PROPIONATE [FCC]
• CHEMBL3185284
• DTXCID2022337
• PROPYL PROPIONATE [FHFI]
• FEMA 2958
• MCSINKKTEDDPNK-UHFFFAOYSA-N
• AMY21939
• NSC72022
• Tox21_301107
• LMFA07010412
• MFCD00009373
• AKOS008947790
• Propyl propionate, >=98%, FCC, FG
• NCGC00248289-01
• NCGC00255007-01
• CAS-106-36-5
• LS-13177
• FT-0631593
• P0511
• F87292
• J-001582
• Q3119221
• Propyl propionate, natural (US), >=98%, FCC, FG

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.9200	92.00%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6108	61.08%
OATP2B1 inhibitior	-	0.8303	83.03%
OATP1B1 inhibitior	+	0.9525	95.25%
OATP1B3 inhibitior	+	0.9297	92.97%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8957	89.57%
P-glycoprotein inhibitior	-	0.9856	98.56%
P-glycoprotein substrate	-	0.9757	97.57%
CYP3A4 substrate	-	0.6595	65.95%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.9575	95.75%
CYP2C9 inhibition	-	0.9280	92.80%
CYP2C19 inhibition	-	0.9471	94.71%
CYP2D6 inhibition	-	0.9209	92.09%
CYP1A2 inhibition	-	0.5758	57.58%
CYP2C8 inhibition	-	0.9182	91.82%
CYP inhibitory promiscuity	-	0.8239	82.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.5696	56.96%
Eye corrosion	+	0.9854	98.54%
Eye irritation	+	0.9878	98.78%
Skin irritation	-	0.7341	73.41%
Skin corrosion	-	0.9960	99.60%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7655	76.55%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	+	0.7236	72.36%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.5681	56.81%
Acute Oral Toxicity (c)	IV	0.4884	48.84%
Estrogen receptor binding	-	0.9548	95.48%
Androgen receptor binding	-	0.9227	92.27%
Thyroid receptor binding	-	0.9387	93.87%
Glucocorticoid receptor binding	-	0.9488	94.88%
Aromatase binding	-	0.9071	90.71%
PPAR gamma	-	0.8916	89.16%
Honey bee toxicity	-	0.9801	98.01%
Biodegradation	+	0.9750	97.50%
Crustacea aquatic toxicity	-	0.6732	67.32%
Fish aquatic toxicity	+	0.8890	88.90%

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	96.20%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.54%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.78%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.79%	97.25%

Plants that contains it

• Fragaria × ananassa
• Tagetes minuta

Cross-Links

• PubChem: 7803
• LOTUS: LTS0038789
• wikiData: Q3119221