Isobutanol

Details

• Internal ID: 7c2baf6a-2a72-4e42-addb-5fc25b997429
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols
• IUPAC Name: 2-methylpropan-1-ol
• SMILES (Canonical): CC(C)CO
• SMILES (Isomeric): CC(C)CO
• InChI: InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3
• InChI Key: ZXEKIIBDNHEJCQ-UHFFFAOYSA-N
• Popularity: 8,021 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₁₀O
• Molecular Weight: 74.12 g/mol
• Exact Mass: 74.073164938 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.63
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 2-Methyl-1-propanol
• ISOBUTYL ALCOHOL
• 2-Methylpropan-1-ol
• 78-83-1
• 1-Propanol, 2-methyl-
• 1-Hydroxymethylpropane
• Isopropylcarbinol
• Iso-butyl alcohol
• 2-Methylpropyl alcohol
• i-Butyl alcohol
• Isobutylalkohol
• 2-Methylpropanol
• Alcool isobutylique
• 2-Methyl propanol
• Fermentation butyl alcohol
• i-Butanol
• RCRA waste number U140
• 2-Methylpropanol-1
• FEMA No. 2179
• Isobutylalkohol [Czech]
• FEMA Number 2179
• Isobutyl alcohol (natural)
• Isopropyl carbinol
• NSC 5708
• Alcool isobutylique [French]
• HSDB 49
• CCRIS 2300
• Methyl-2 propanol-1
• iso-C4H9OH
• EINECS 201-148-0
• MFCD00004740
• UN1212
• RCRA waste no. U140
• BRN 1730878
• UNII-56F9Z98TEM
• 2-methyl-1-propanyl alcohol
• AI3-01777
• 56F9Z98TEM
• DTXSID0021759
• CHEBI:46645
• 2-Methyl-d3-propyl--d4 Alcohol
• NSC-5708
• EC 201-148-0
• 4-01-00-01588 (Beilstein Handbook Reference)
• iso-butanol
• 68989-27-5
• isobutylalcohol
• iso butanol
• Butanol-iso
• 2-methylpropanoI
• iBuOH
• Butanol (iso)
• 2-methyl-propanol
• iso-BuOH
• i-BuOH
• 2-methyl-l-propanol
• 2-methyl-n-propanol
• 2-metil-1-propanol
• Isobutanol ACS grade
• Propanol, 2-methyl-
• alcohol 2-metilpropilo
• 2-methyl-propan-1-ol
• IAL (CHRIS Code)
• Isobutanol, HPLC Grade
• 1-propanol, 2-metil-
• Isobutyl alcohol (8CI)
• Isobutanol, Isobutyl alcohol
• Isobutyl Alcohol Reagent ACS
• BIDD:ER0628
• Isobutanol or isobutyl alcohol
• ISOBUTYL ALCOHOL [II]
• ISOBUTYL ALCOHOL [MI]
• 2-Methyl-1-propanol, 99%
• ISOBUTYL ALCOHOL [FCC]
• NATURAL ISOBUTYL ALCOHOL
• CHEMBL269630
• DTXCID601759
• 2 - methylpropan - 1 - ol
• ISOBUTYL ALCOHOL [FHFI]
• ISOBUTYL ALCOHOL [HSDB]
• WLN: Q1Y1&1
• ISOBUTYL ALCOHOL [MART.]
• NSC5708
• 2-Methyl-1-propanol, 99.5%
• Isobutyl Alcohol (Fragrance Grade)
• 2-Methyl-1-propanol, AR, 99%
• Isobutanol, Spectrophotometric Grade
• EINECS 273-552-5
• Tox21_201214
• ISOBUTYL ALCOHOL (ISOBUTANOL)
• LMFA05000100
• NA1212
• STL185664
• 2-methyl-1-propanol(isobutyl alcohol)
• 2-Methyl-1-propanol, LR, >=99%
• AKOS000118740
• Isobutyl alcohol, >=99%, FCC, FG
• LS-1756
• UN 1212
• 2-METHYL-1-PROPANOL [USP-RS]
• CAS-78-83-1
• NCGC00091851-01
• NCGC00091851-02
• NCGC00258766-01
• 2-Methyl-1-propanol, analytical standard
• 2-Methyl-1-propanol, anhydrous, 99.5%
• 2-Methyl-1-propanol, for HPLC, 99.5%
• Isobutyl alcohol, ACS reagent, >=99.0%
• FT-0627343
• I0094
• EN300-19336
• Isobutyl alcohol 5000 microg/mL in Methanol
• 2-Methyl-1-propanol 10 microg/mL in Methanol
• Isobutyl alcohol, natural, >=99%, FCC, FG
• 2-Methyl-1-propanol, ACS reagent, >=99.0%
• Q151797
• 2-Methyl-1-propanol, p.a., ACS reagent, 99.0%
• 2-Methyl-1-propanol, SAJ first grade, >=99.0%
• J-509912
• 2-Methyl-1-propanol, JIS special grade, >=99.0%
• F0001-2058
• InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H
• 2-Methyl-1-propanol, ACS spectrophotometric grade, >=99.0%
• 2-Methyl-1-propanol, reag. ISO, 99%, UV HPLC spectroscopic
• Isobutanol or isobutyl alcohol [UN1212] [Flammable liquid]
• Isobutanol or isobutyl alcohol [UN1212] [Flammable liquid]
• 2-Methyl-1-propanol, puriss. p.a., ACS reagent, >=99.5% (GC)
• 2-Methyl-1-propanol, BioUltra, for molecular biology, >=99.5% (GC)
• 2-Methyl-1-propanol, United States Pharmacopeia (USP) Reference Standard
• 2-Methyl-1-propanol, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99% (GC)
• 5OZ

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9863	98.63%
Caco-2	-	0.5348	53.48%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.6319	63.19%
OATP2B1 inhibitior	-	0.8616	86.16%
OATP1B1 inhibitior	+	0.9632	96.32%
OATP1B3 inhibitior	+	0.9520	95.20%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9286	92.86%
P-glycoprotein inhibitior	-	0.9864	98.64%
P-glycoprotein substrate	-	0.9847	98.47%
CYP3A4 substrate	-	0.8330	83.30%
CYP2C9 substrate	-	0.8169	81.69%
CYP2D6 substrate	-	0.7784	77.84%
CYP3A4 inhibition	-	0.9704	97.04%
CYP2C9 inhibition	-	0.9602	96.02%
CYP2C19 inhibition	-	0.9355	93.55%
CYP2D6 inhibition	-	0.9563	95.63%
CYP1A2 inhibition	-	0.8202	82.02%
CYP2C8 inhibition	-	0.9991	99.91%
CYP inhibitory promiscuity	-	0.9588	95.88%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	+	0.5483	54.83%
Carcinogenicity (trinary)	Non-required	0.6696	66.96%
Eye corrosion	+	0.9930	99.30%
Eye irritation	+	0.9892	98.92%
Skin irritation	+	0.7691	76.91%
Skin corrosion	-	0.8864	88.64%
Ames mutagenesis	-	0.9600	96.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7814	78.14%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5890	58.90%
skin sensitisation	-	0.6783	67.83%
Respiratory toxicity	-	0.9333	93.33%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	-	0.5627	56.27%
Acute Oral Toxicity (c)	III	0.8218	82.18%
Estrogen receptor binding	-	0.9684	96.84%
Androgen receptor binding	-	0.9529	95.29%
Thyroid receptor binding	-	0.8815	88.15%
Glucocorticoid receptor binding	-	0.9310	93.10%
Aromatase binding	-	0.9001	90.01%
PPAR gamma	-	0.9269	92.69%
Honey bee toxicity	-	0.9801	98.01%
Biodegradation	+	0.9500	95.00%
Crustacea aquatic toxicity	-	0.9900	99.00%
Fish aquatic toxicity	-	0.7149	71.49%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1963	P16473	Thyroid stimulating hormone receptor	10000 nM; 10000 nM	Potency; Potency	via CMAUP; via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.39%	96.09%
CHEMBL2885	P07451	Carbonic anhydrase III	87.13%	87.45%
CHEMBL2581	P07339	Cathepsin D	86.81%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.23%	97.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.54%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	80.19%	83.82%

Plants that contains it

• Aloe africana
• Aloe ferox
• Aloe spicata
• Aloe vera
• Angelica acutiloba
• Angelica gigas
• Angelica sinensis
• Camellia saluenensis
• Cornus officinalis
• Gossypium herbaceum
• Zanthoxylum bungeanum
• Zanthoxylum schinifolium
• Zingiber officinale

Cross-Links

• PubChem: 6560
• NPASS: NPC88839
• ChEMBL: CHEMBL269630