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Name |
1-Butanol
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Molecular Formula | C4H10O | |
IUPAC Name* |
butan-1-ol
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SMILES |
CCCCO
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InChI |
InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
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InChIKey |
LRHPLDYGYMQRHN-UHFFFAOYSA-N
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Synonyms |
1-butanol; butanol; Butan-1-ol; n-butanol; Butyl alcohol; 71-36-3; n-butyl alcohol; 1-hydroxybutane; Propylcarbinol; Butyl hydroxide; Methylolpropane; Propylmethanol; Hemostyp; Butyric alcohol; n-Butan-1-ol; 1-Butyl alcohol; Butanolo; Propyl carbinol; Alcool butylique; Butylowy alkohol; BuOH; Butanolen; Normal primary butyl alcohol; RCRA waste number U031; CCS 203; n-BuOH; FEMA No. 2178; Butyric or normal primary butyl alcohol; n-Butylalkohol; butanol-1; n-Propyl carbinol; 35296-72-1; NSC 62782; Butyl alcohol (NF); Butyl alcohol [NF]; MFCD00002964; CHEMBL14245; 8PJ61P6TS3; CHEBI:28885; NSC-62782; NCGC00090961-02; Butanols; DSSTox_CID_1740; Butanol [French]; DSSTox_RID_76300; DSSTox_GSID_21740; Butanolen [Dutch]; Butanolo [Italian]; 1-Butanol, analytical standard; Butyl alcohol (natural); FEMA Number 2178; Alcohol, Butyl; Alcool butylique [French]; Butylowy alkohol [Polish]; 1 Butanol; 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; butyl-alcohol; n-butylalcohol; normal butanol; 1-butylalcohol; AI3-00405; n-Butanolbutanolen; nBuOH; 1 -butanol; 1- butanol; 1-n-Butanol; 1-Butanol, anhydrous; ALCOHOL,BUTYL; N-Butyl Alcohol,(S); 1-Butanol, for HPLC; n-Butanol, HPLC grade; 1-Butanol, 99%; 1-Butanol, HPLC Grade; n-C4H9OH; bmse000447; 1-Butanol, 99.9%; EC 200-751-6; BUTYL ALCOHOL [II]; BUTYL ALCOHOL [FCC]; WB09NY83YA; BUTYL ALCOHOL [FHFI]; BUTYL ALCOHOL [HSDB]; WLN: Q4; 1-BUTANOL [USP-RS]; ALCOHOL,BUTYL [VANDF]; BIDD:ER0611; N-BUTYL ALCOHOL [MI]; Nat. Butanol (Butyl alcohol); Aqualine™ Standard 5.1; BUTYL ALCOHOL [MART.]; N-BUTYL ALCOHOL [INCI]; 1-Butanol, LR, >=99%; Aqualine™ Standard 10.1; DTXSID1021740; BDBM36173; Butyl Alcohol (Fragrance Grade); Butyl Alcohol Reagent Grade ACS; 1-Butanol, anhydrous, 99.8%; Butyl Alcohol (Industrial Grade); N-Butanol, ACS, 99.4+%; N-BUTYL ALCOHOL [WHO-DD]; 1-Butanol, AR, >=99.5%; 1-Butanol, for HPLC, 99.8%; Butyl alcohol, >=99.9%, FCC; NSC62782; ZINC1530354; Tox21_111046; Tox21_200741; LMFA05000109; STL264186; AKOS000249218; ZINC100492542; 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; FT-0607555; FT-0623296; FT-0774976; 1-Butanol, anhydrous, ZerO2(TM), 99.8%; EN300-19305; 1-Butanol, Ultrapure, Spectrophotometric Grade; Butyl alcohol, natural, >=99.5%, FCC, FG; C06142; D03200; Q16391; TRIBUTYL ACETYLCITRATE IMPURITY D [EP IMPURITY]; F0001-1830; 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)
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CAS | 71-36-3 | |
PubChem CID | 263 | |
ChEMBL ID | CHEMBL14245 |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
Molecular Weight: | 74.12 | ALogp: | 0.9 |
HBD: | 1 | HBA: | 1 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 20.2 | Aromatic Rings: | 0 |
Heavy Atoms: | 5 | QED Weighted: | 0.521 |
Caco-2 Permeability: | -4.135 | MDCK Permeability: | 0.00003450 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.077 |
Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.028 |
30% Bioavailability (F30%): | 0.561 |
Blood-Brain-Barrier Penetration (BBB): | 0.983 | Plasma Protein Binding (PPB): | 19.65% |
Volume Distribution (VD): | 0.945 | Fu: | 78.08% |
CYP1A2-inhibitor: | 0.4 | CYP1A2-substrate: | 0.81 |
CYP2C19-inhibitor: | 0.036 | CYP2C19-substrate: | 0.646 |
CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.409 |
CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.157 |
CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.159 |
Clearance (CL): | 8.945 | Half-life (T1/2): | 0.842 |
hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.026 |
Drug-inuced Liver Injury (DILI): | 0.041 | AMES Toxicity: | 0.01 |
Rat Oral Acute Toxicity: | 0.134 | Maximum Recommended Daily Dose: | 0.013 |
Skin Sensitization: | 0.321 | Carcinogencity: | 0.278 |
Eye Corrosion: | 0.983 | Eye Irritation: | 0.994 |
Respiratory Toxicity: | 0.035 |
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