1-Butanol

Details

• Internal ID: 127949b8-4cf5-4053-a198-56f744358ef4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols
• IUPAC Name: butan-1-ol
• InChI: InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
• InChI Key: LRHPLDYGYMQRHN-UHFFFAOYSA-N
• Popularity: 53,588 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: 0.90
• Atomic LogP (AlogP): 0.78
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• Butan-1-ol
• n-butanol
• 71-36-3
• Butyl alcohol
• n-butyl alcohol
• Propylcarbinol
• 1-hydroxybutane
• Butyl hydroxide
• Methylolpropane
• Propylmethanol
• Hemostyp
• n-Butan-1-ol
• Butyric alcohol
• 1-Butyl alcohol
• Butanolen
• Butanolo
• Propyl carbinol
• Alcool butylique
• Butylowy alkohol
• Normal primary butyl alcohol
• RCRA waste number U031
• CCS 203
• Alcohol, Butyl
• FEMA No. 2178
• FEMA Number 2178
• 1 Butanol
• Butyric or normal primary butyl alcohol
• DTXSID1021740
• 8PJ61P6TS3
• CHEBI:28885
• NSC-62782
• DTXCID701740
• n-Propyl carbinol
• n Butanol
• n Butyl Alcohol
• Alcohol, n-Butyl
• RefChem:6600
• 200-751-6
• butanol
• BuOH
• 35296-72-1
• n-BuOH
• MFCD00002964
• n-Butylalkohol
• butanol-1
• NSC 62782
• Butyl alcohol (NF)
• Butyl alcohol [NF]
• n-Butyl--d6 Alcohol
• CHEMBL14245
• 1-BUTANOL-3,3,4,4,4-D5
• 64118-16-7
• NCGC00090961-02
• Butanols
• 1219794-84-9
• Butanol [French]
• Butanolen [Dutch]
• 1-butanol (n-butyl alcohol)
• Butanolo [Italian]
• Butyl alcohol (natural)
• VANADIUM TETRABUTOXIDE
• n-Butanol, Butan-1-ol, 1-Butanol
• 6167-45-9
• Alcool butylique [French]
• Butylowy alkohol [Polish]
• 1-Butanol, ACS reagent, >=99.4%
• CAS-71-36-3
• 1BO
• HSDB 48
• Butanol, 1-
• CCRIS 4321
• EINECS 200-751-6
• RCRA waste no. U031
• UNII-WB09NY83YA
• butaneol
• butylalcohol
• UNII-8PJ61P6TS3
• butan-1-olate,vanadium(4+)
• butyl-alcohol
• n-butylalcohol
• normal butanol
• 1-butylalcohol
• AI3-00405
• n-Butanolbutanolen
• nBuOH
• 1 -butanol
• 1- butanol
• 1-Butanol, ACS, 99.4+%
• 1-n-Butanol
• 1-Butanol, anhydrous
• ALCOHOL,BUTYL
• 1-Butanol, for HPLC
• n-Butanol, HPLC grade
• 1-Butanol, 99%
• 1-Butanol, HPLC Grade
• n-C4H9OH
• SCHEMBL532
• bmse000447
• 1-Butanol, 99.9%
• EC 200-751-6
• BUTYL ALCOHOL [II]
• SCHEMBL2713
• SCHEMBL3917
• SCHEMBL5199
• SCHEMBL5571
• BUTYL ALCOHOL [FCC]
• WB09NY83YA
• SCHEMBL38365
• SCHEMBL39343
• BUTYL ALCOHOL [FHFI]
• BUTYL ALCOHOL [HSDB]
• WLN: Q4
• 1-BUTANOL [USP-RS]
• ALCOHOL,BUTYL [VANDF]
• BIDD:ER0611
• N-BUTYL ALCOHOL [MI]
• SCHEMBL183428
• SCHEMBL483706
• SCHEMBL652826
• 1-Butanol, analytical standard
• BUTYL ALCOHOL [MART.]
• SCHEMBL1355556
• SCHEMBL1355557
• SCHEMBL1931156
• SCHEMBL2123900
• SCHEMBL2125874
• SCHEMBL5584926
• SCHEMBL5598443
• SCHEMBL5932060
• SCHEMBL7784082
• 1-Butanol [for HPLC Solvent]
• 1-Butanol, LR, >=99%
• SCHEMBL27530758
• SCHEMBL27562858
• BDBM36173
• 1-Butanol, anhydrous, 99.8%
• MSK6708
• N-Butanol, ACS, 99.4+%
• N-BUTYL ALCOHOL [WHO-DD]
• 1-Butanol [for Spectrophotometry]
• 1-Butanol, AR, >=99.5%
• 1-Butanol, for HPLC, 99.8%
• Butyl alcohol, >=99.9%, FCC
• HBA58614
• HY-Y0340
• NSC62782
• Tox21_111046
• Tox21_200741
• LMFA05000109
• STL264186
• AKOS000249218
• 1-Butanol 500 microg/mL in Methanol
• 1-Butanol, for HPLC, >=99.7%
• DB02145
• Butyl alcohol, >=99.9%, FCC, FG
• NCGC00090961-01
• NCGC00090961-03
• NCGC00258295-01
• BP-30034
• 1-Butanol, SAJ first grade, >=99.0%
• 1-Butanol, for molecular biology, >=99%
• 1-Butanol, JIS special grade, >=99.0%
• 1-Butanol, p.a., ACS reagent, 99.4%
• 1-Butanol, for HPLC, >=99.8% (GC)
• 1-Butanol, spectrophotometric grade, 99.5%
• 1-Butanol, UV HPLC spectroscopic, 99.5%
• B0228
• B0704
• B0944
• NS00009227
• 1-Butanol, anhydrous, ZerO2(TM), 99.8%
• EN300-19305
• 1-Butanol, Ultrapure, Spectrophotometric Grade
• Butyl alcohol, natural, >=99.5%, FCC, FG
• C06142
• D03200
• Q16391
• F075156
• TRIBUTYL ACETYLCITRATE IMPURITY D [EP IMPURITY]
• F0001-1830
• InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H
• 1-Butanol, puriss. p.a., ACS reagent, >=99.5% (GC)
• BDBC6468-886D-4F6C-8746-734F2B63E6CE
• 1-Butanol, ACS reagent, reag. ISO, reag. Ph. Eur., 99.5%
• 1-Butanol, United States Pharmacopeia (USP) Reference Standard
• 1-Butanol, Pharmaceutical Secondary Standard; Certified Reference Material
• 1-Butanol, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.5% (GC)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.8959	89.59%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.6829	68.29%
OATP2B1 inhibitior	-	0.8619	86.19%
OATP1B1 inhibitior	+	0.9143	91.43%
OATP1B3 inhibitior	+	0.9242	92.42%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9464	94.64%
P-glycoprotein inhibitior	-	0.9846	98.46%
P-glycoprotein substrate	-	0.9555	95.55%
CYP3A4 substrate	-	0.7905	79.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7296	72.96%
CYP3A4 inhibition	-	0.9519	95.19%
CYP2C9 inhibition	-	0.9197	91.97%
CYP2C19 inhibition	-	0.9112	91.12%
CYP2D6 inhibition	-	0.9353	93.53%
CYP1A2 inhibition	-	0.5346	53.46%
CYP2C8 inhibition	-	0.9794	97.94%
CYP inhibitory promiscuity	-	0.9359	93.59%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6400	64.00%
Carcinogenicity (trinary)	Non-required	0.7129	71.29%
Eye corrosion	+	0.9450	94.50%
Eye irritation	+	0.9905	99.05%
Skin irritation	+	0.8623	86.23%
Skin corrosion	-	0.8536	85.36%
Ames mutagenesis	-	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7181	71.81%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5288	52.88%
skin sensitisation	+	0.5460	54.60%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	+	0.6985	69.85%
Acute Oral Toxicity (c)	III	0.8441	84.41%
Estrogen receptor binding	-	0.9271	92.71%
Androgen receptor binding	-	0.8942	89.42%
Thyroid receptor binding	-	0.8742	87.42%
Glucocorticoid receptor binding	-	0.8991	89.91%
Aromatase binding	-	0.9276	92.76%
PPAR gamma	-	0.9364	93.64%
Honey bee toxicity	-	0.9968	99.68%
Biodegradation	+	1.0000	100.00%
Crustacea aquatic toxicity	-	0.8888	88.88%
Fish aquatic toxicity	-	0.8114	81.14%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	39810.7 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2885	P07451	Carbonic anhydrase III	92.50%	87.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.60%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.17%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.62%	97.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.97%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.72%	99.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.24%	92.86%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.85%	96.95%

Plants that contains it

• Aizoon africanum
• Alangium premnifolium
• Angelica acutiloba
• Angelica gigas
• Angelica sinensis
• Angelica tarokoensis
• Artemisia argyi
• Artemisia montana
• Artemisia princeps
• Bombax ceiba
• Diospyros ferrea
• Epimedium davidii
• Erysimum odoratum
• Frullania tamarisci
• Glehnia littoralis
• Globba variabilis
• Glycyrrhiza
• Heterotheca inuloides
• Ilex amara
• Isodon henryi
• Isodon japonicus
• Knightia excelsa
• Lasiosiphon lampranthus
• Leonurus glaucescens
• Lepidium draba
• Micromeria pineolens
• Quercus petraea subsp. petraea
• Salacia madagascariensis
• Saussurea lyrata
• Solanum acaule
• Swertia delavayi
• Vaccinium vitis-idaea
• Vepris hiernii
• Vismia jefensis
• Vitis vinifera
• Zanthoxylum bungeanum
• Zanthoxylum schinifolium
• Zingiber officinale

Cross-Links

• PubChem: 263
• NPASS: NPC294703
• ChEMBL: CHEMBL14245