2-Pentanol

Details

• Internal ID: 79de6eed-8beb-4607-abbb-564e144aa9d4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: pentan-2-ol
• SMILES (Canonical): CCCC(C)O
• SMILES (Isomeric): CCCC(C)O
• InChI: InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3
• InChI Key: JYVLIDXNZAXMDK-UHFFFAOYSA-N
• Popularity: 987 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₂O
• Molecular Weight: 88.15 g/mol
• Exact Mass: 88.088815002 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.17
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• Pentan-2-ol
• 6032-29-7
• Methylpropylcarbinol
• sec-Amyl alcohol
• sec-Pentanol
• sec-Pentyl alcohol
• 2-Pentyl alcohol
• 2-Hydroxypentane
• 1-Methyl-1-butanol
• Pentanol-2
• Methyl propyl carbinol
• alpha-Methylbutanol
• 1-Methylbutanol
• Methylbutan-1-ol
• Pentanol, sec-
• (+/-)-2-Pentanol
• Isoamyl alcohol, secondary
• sec-n-Amyl alcohol
• FEMA No. 3316
• Methyl butanol
• Butanol, methyl-
• n-C3H7CH(OH)CH3
• Isoamyl alcohol (primary/secondary
• EINECS 227-907-6
• BRN 1718819
• AI3-37255
• 26635-63-2
• CHEBI:77518
• EINECS 256-810-1
• UNII-04G7050365
• EC 700-266-4
• 4-01-00-01656 (Beilstein Handbook Reference)
• 50858-14-5
• 04G7050365
• 51000-78-3
• methylbutanol
• methyl-butanol
• MFCD00065953
• DL-2-Pentanol
• racemic 2-pentanol
• dl-sec-Amyl alcohol
• MFCD00004579
• (?)-2-Pentanol
• pentan - 2 - ol
• 2-Pentanol, 98%
• Secondary isoamyl alcohol
• 2-PENTANOL [MI]
• Isoamyl alcohol (secondary)
• (R)-(?)-2-Pentanol
• 2-PENTANOL [FHFI]
• 2-Pentanol, (.+.)-
• CHEMBL45065
• 2-Pentanol, analytical standard
• 2-Pentanol, >=98%, FG
• DTXSID3052721
• FEMA 3316
• BBL011460
• STL146572
• AKOS000249483
• LS-3017
• 13403-73-1
• SY045083
• A5643
• FT-0605051
• FT-0605150
• FT-0605257
• FT-0625394
• P0056
• EN300-93564
• (+/-)-2-Pentanol, purum, >=98.0% (GC)
• Q210479
• F8881-2971
• InChI=1/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H
• Pentanol, 2-; (sec-amyl alcohol, Methyl propyl carbinol, Isoamyl alcohol)
• Pentanol, 2-; (sec-amyl alcohol; Methyl propyl carbinol; Isoamyl alcohol, secondary)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.7382	73.82%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4228	42.28%
OATP2B1 inhibitior	-	0.8542	85.42%
OATP1B1 inhibitior	+	0.9582	95.82%
OATP1B3 inhibitior	+	0.9404	94.04%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9590	95.90%
P-glycoprotein inhibitior	-	0.9830	98.30%
P-glycoprotein substrate	-	0.9580	95.80%
CYP3A4 substrate	-	0.7974	79.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6625	66.25%
CYP3A4 inhibition	-	0.9643	96.43%
CYP2C9 inhibition	-	0.9298	92.98%
CYP2C19 inhibition	-	0.8989	89.89%
CYP2D6 inhibition	-	0.9165	91.65%
CYP1A2 inhibition	+	0.5133	51.33%
CYP2C8 inhibition	-	0.9979	99.79%
CYP inhibitory promiscuity	-	0.9139	91.39%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5600	56.00%
Carcinogenicity (trinary)	Non-required	0.7424	74.24%
Eye corrosion	+	0.8975	89.75%
Eye irritation	+	0.9804	98.04%
Skin irritation	+	0.7048	70.48%
Skin corrosion	-	0.6606	66.06%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7234	72.34%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5662	56.62%
skin sensitisation	+	0.8355	83.55%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.8798	87.98%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.5053	50.53%
Acute Oral Toxicity (c)	III	0.7530	75.30%
Estrogen receptor binding	-	0.9186	91.86%
Androgen receptor binding	-	0.9491	94.91%
Thyroid receptor binding	-	0.8587	85.87%
Glucocorticoid receptor binding	-	0.9343	93.43%
Aromatase binding	-	0.9352	93.52%
PPAR gamma	-	0.9405	94.05%
Honey bee toxicity	-	0.9893	98.93%
Biodegradation	+	0.9750	97.50%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	-	0.7694	76.94%

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	93.24%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.18%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.15%	97.25%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.25%	97.29%
CHEMBL2885	P07451	Carbonic anhydrase III	85.08%	87.45%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.57%	92.86%
CHEMBL221	P23219	Cyclooxygenase-1	81.94%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.93%	93.56%

Plants that contains it

• Camellia sinensis
• Capsicum annuum
• Cichorium endivia
• Crocus sativus
• Medicago sativa
• Musa × paradisiaca
• Rosmarinus officinalis
• Theobroma cacao
• Vaccinium macrocarpon
• Vitis vinifera
• Zea mays
• Zingiber officinale

Cross-Links

• PubChem: 22386
• NPASS: NPC245688
• LOTUS: LTS0217254
• wikiData: Q210479