Isopropyl formate

Details

• Internal ID: d04b1689-01c2-4f51-b94d-466826ce4c20
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: propan-2-yl formate
• SMILES (Canonical): CC(C)OC=O
• SMILES (Isomeric): CC(C)OC=O
• InChI: InChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3
• InChI Key: RMOUBSOVHSONPZ-UHFFFAOYSA-N
• Popularity: 53 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₈O₂
• Molecular Weight: 88.11 g/mol
• Exact Mass: 88.052429494 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.57
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 625-55-8
• propan-2-yl formate
• Formic Acid Isopropyl Ester
• Formic acid, 1-methylethyl ester
• Formic acid, isopropyl ester
• Isopropyl methanoate
• 1-Methylethyl formate
• FEMA No. 2944
• Methylethyl formate
• HSDB 6401
• EINECS 210-901-2
• HCOOCH(CH3)2
• BRN 1735844
• Formic acid, 2-propyl ester
• UNII-H1L164W42G
• AI3-15407
• Formic acid 1-methylethyl ester
• DTXSID2027258
• H1L164W42G
• MFCD00014127
• Isopropyl formate, 98%
• 4-02-00-00027 (Beilstein Handbook Reference)
• DTXCID807258
• CAS-625-55-8
• propan-2-yl ormate
• Formic acid isopropyl
• propan-2-yl methanoate
• ISO-PROPYL FORMATE
• ISO-PROPYL METHANOATE
• formic acid propan-2-yl ester
• CHEMBL3184082
• ISOPROPYL FORMATE [FHFI]
• ISOPROPYL FORMATE [HSDB]
• FEMA 2944
• CHEBI:173325
• Tox21_201844
• Tox21_303282
• AKOS015915401
• LS-2867
• NCGC00249126-01
• NCGC00256945-01
• NCGC00259393-01
• F0056
• FT-0627464
• A833845
• Q461068
• InChI=1/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	-	0.5595	55.95%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8189	81.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9393	93.93%
OATP1B3 inhibitior	+	0.9683	96.83%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9395	93.95%
P-glycoprotein inhibitior	-	0.9837	98.37%
P-glycoprotein substrate	-	0.9884	98.84%
CYP3A4 substrate	-	0.7288	72.88%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	-	0.8481	84.81%
CYP3A4 inhibition	-	0.9853	98.53%
CYP2C9 inhibition	-	0.9217	92.17%
CYP2C19 inhibition	-	0.9402	94.02%
CYP2D6 inhibition	-	0.9672	96.72%
CYP1A2 inhibition	-	0.8784	87.84%
CYP2C8 inhibition	-	0.9932	99.32%
CYP inhibitory promiscuity	-	0.9216	92.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6557	65.57%
Carcinogenicity (trinary)	Non-required	0.6521	65.21%
Eye corrosion	+	1.0000	100.00%
Eye irritation	+	0.9922	99.22%
Skin irritation	+	0.6973	69.73%
Skin corrosion	-	0.8619	86.19%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7880	78.80%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.5879	58.79%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.9333	93.33%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.7014	70.14%
Acute Oral Toxicity (c)	III	0.6293	62.93%
Estrogen receptor binding	-	0.9139	91.39%
Androgen receptor binding	-	0.9372	93.72%
Thyroid receptor binding	-	0.8726	87.26%
Glucocorticoid receptor binding	-	0.9078	90.78%
Aromatase binding	-	0.8451	84.51%
PPAR gamma	-	0.9299	92.99%
Honey bee toxicity	-	0.5558	55.58%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.5504	55.04%

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	82.46%	96.09%

Plants that contains it

• Coffea arabica

Cross-Links

• PubChem: 12257
• NPASS: NPC35155
• LOTUS: LTS0042143
• wikiData: Q461068