1-Methoxy-2-propyl acetate

Details

• Internal ID: f6cbe741-2606-4939-aab2-2f33369722c8
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: 1-methoxypropan-2-yl acetate
• SMILES (Canonical): CC(COC)OC(=O)C
• SMILES (Isomeric): CC(COC)OC(=O)C
• InChI: InChI=1S/C6H12O3/c1-5(4-8-3)9-6(2)7/h5H,4H2,1-3H3
• InChI Key: LLHKCFNBLRBOGN-UHFFFAOYSA-N
• Popularity: 692 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂O₃
• Molecular Weight: 132.16 g/mol
• Exact Mass: 132.078644241 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.58
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 108-65-6
• 1-methoxypropan-2-yl acetate
• Propylene glycol methyl ether acetate
• Propylene glycol monomethyl ether acetate
• 2-Acetoxy-1-methoxypropane
• PGMEA
• 1-Methoxy-2-acetoxypropane
• 2-Methoxy-1-methylethyl acetate
• 2-Propanol, 1-methoxy-, acetate
• METHOXYISOPROPYL ACETATE
• 1-METHOXY-2-PROPANOL ACETATE
• Propyleneglycol monomethyl ether acetate
• NSC 2207
• Acetic acid, 2-methoxy-1-methylethyl ester
• 2-Propanol, 1-methoxy-, 2-acetate
• EINECS 203-603-9
• Dowanol (R) PMA glycol ether acetate
• UNII-PA7O2U6S2Q
• PROPYLENEGLYCOLMETHYLETHERACETATE
• BRN 1751656
• PA7O2U6S2Q
• 2-(1-Methoxy)propyl acetate
• Propylene glycol 1-methyl ether 2-acetate
• AI3-18548
• DTXSID1026796
• Propylene Glycol 1-Monomethyl Ether 2-Acetate
• NSC-2207
• propylene glycol monomethylether acetate
• EC 203-603-9
• Arcosolv PMA
• Dowanol PMA
• MFCD00038500
• 2-Propanol, acetate
• Ektasolve PM Acetate
• 1,2-Propanediol monomethyl ether acetate
• PGN (CHRIS Code)
• SU 8 DEVELOPER
• 1-Metoksy-2-propylacetat
• 1-Methoxypropyl-2-acetate
• 1-methoxy-2-acetoxy propane
• SCHEMBL15667
• 2-methoxy-1-methylethylacetat
• 2-methoxy-1-methylethylacetate
• DTXCID106796
• CHEMBL3182130
• 2-Propyl, 1-methoxy-, acetate
• HSDB 8443
• LLHKCFNBLRBOGN-UHFFFAOYSA-
• NSC2207
• propyleneglycol methyl ether acetate
• Tox21_201436
• 2-Propanol, 1-metoxi-, 2-acetato
• AKOS015837930
• Glycol Ether PM Acetate Reagent Grade
• METHOXYISOPROPYL ACETATE [INCI]
• NCGC00249046-01
• NCGC00258987-01
• 142300-82-1
• CAS-108-65-6
• FT-0675939
• P1171
• 1,2-Propanediol 1-Monomethyl Ether 2-Acetate
• Propylene glycol monomethyl ether acetate, 99%
• Actate de l'ther monomthylique du propylne glycol
• EN300-1725866
• J-504836
• Q2170375
• Propylene glycol monomethyl ether acetate, >=99.0% (GC)
• Propylene glycol monomethyl ether acetate, ReagentPlus(R), >=99.5%
• Propylene glycol monomethyl ether acetate, Vetec(TM) reagent grade
• InChI=1/C6H12O3/c1-5(4-8-3)9-6(2)7/h5H,4H2,1-3H3
• Propylene glycol 1-methyl ether 2-acetate 100 microg/mL in Acetonitrile
• Propylene glycol monomethyl ether acetate; (1-Methoxypropyl-2-acetate)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9741	97.41%
Caco-2	+	0.5386	53.86%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8124	81.24%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.9592	95.92%
OATP1B3 inhibitior	+	0.9435	94.35%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9078	90.78%
P-glycoprotein inhibitior	-	0.9786	97.86%
P-glycoprotein substrate	-	0.9543	95.43%
CYP3A4 substrate	-	0.6359	63.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8800	88.00%
CYP3A4 inhibition	-	0.9675	96.75%
CYP2C9 inhibition	-	0.9514	95.14%
CYP2C19 inhibition	-	0.9572	95.72%
CYP2D6 inhibition	-	0.9637	96.37%
CYP1A2 inhibition	-	0.8825	88.25%
CYP2C8 inhibition	-	0.9921	99.21%
CYP inhibitory promiscuity	-	0.9179	91.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5540	55.40%
Carcinogenicity (trinary)	Non-required	0.6014	60.14%
Eye corrosion	+	0.8817	88.17%
Eye irritation	+	0.9804	98.04%
Skin irritation	-	0.8379	83.79%
Skin corrosion	-	0.9755	97.55%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7902	79.02%
Micronuclear	-	0.8867	88.67%
Hepatotoxicity	-	0.5559	55.59%
skin sensitisation	+	0.7188	71.88%
Respiratory toxicity	-	0.9556	95.56%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.7160	71.60%
Acute Oral Toxicity (c)	IV	0.6459	64.59%
Estrogen receptor binding	-	0.9243	92.43%
Androgen receptor binding	-	0.7947	79.47%
Thyroid receptor binding	-	0.8888	88.88%
Glucocorticoid receptor binding	-	0.9090	90.90%
Aromatase binding	-	0.8868	88.68%
PPAR gamma	-	0.9488	94.88%
Honey bee toxicity	-	0.8828	88.28%
Biodegradation	+	0.9500	95.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	-	0.8232	82.32%

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	95.29%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.17%	85.14%
CHEMBL2581	P07339	Cathepsin D	90.60%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.12%	94.45%
CHEMBL2885	P07451	Carbonic anhydrase III	86.20%	87.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.69%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.78%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	83.27%	83.82%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.06%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.62%	94.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.33%	91.11%

Plants that contains it

• Pterocarpus indicus

Cross-Links

• PubChem: 7946
• NPASS: NPC88135