Isobutyl alcohol
PubChem CID: 6560
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| Compound Synonyms | Isobutanol, 2-Methyl-1-propanol, ISOBUTYL ALCOHOL, 2-Methylpropan-1-ol, 78-83-1, 1-Propanol, 2-methyl-, Isopropylcarbinol, 1-Hydroxymethylpropane, Iso-butyl alcohol, 2-Methylpropyl alcohol, i-Butyl alcohol, Isobutylalkohol, 2-Methylpropanol, 2-Methyl propanol, Alcool isobutylique, i-Butanol, Fermentation butyl alcohol, RCRA waste number U140, Isobutylalkohol [Czech], FEMA No. 2179, FEMA Number 2179, Isopropyl carbinol, Isobutyl alcohol (natural), 2-Methylpropanol-1, NSC 5708, Alcool isobutylique [French], HSDB 49, iso-C4H9OH, CCRIS 2300, Isopropyl carbitol, EINECS 201-148-0, UNII-56F9Z98TEM, MFCD00004740, UN1212, BRN 1730878, 56F9Z98TEM, DTXSID0021759, CHEBI:46645, Methyl-2 propanol-1, AI3-01777, NSC-5708, 2-methyl-1-propanyl alcohol, ISOBUTYL ALCOHOL [II], ISOBUTYL ALCOHOL [MI], ISOBUTYL ALCOHOL [FCC], DTXCID601759, ISOBUTYL ALCOHOL [FHFI], ISOBUTYL ALCOHOL [HSDB], ISOBUTYL ALCOHOL [MART.], EC 201-148-0, 4-01-00-01588 (Beilstein Handbook Reference), ISOBUTYL ALCOHOL (ISOBUTANOL), 2-METHYL-1-PROPANOL [USP-RS], Isobutylalkohol (Czech), Alcool isobutylique (French), ISOBUTYL ALCOHOL (II), ISOBUTYL ALCOHOL (MART.), iso-butanol, 2-METHYL-1-PROPANOL (USP-RS), 2-?Methyl-?1-?propanol(Isobutyl Alcohol), RCRA waste no. U140, isobutylalcohol, iso butanol, Butanol-iso, 2methyl propanol, 2-methylpropanoI, 2Methyl1propanol, iBuOH, 2-methyl-propanol, iso-BuOH, 1Hydroxymethylpropane, i-BuOH, 1Propanol, 2methyl, 2-methyl-l-propanol, 2-methyl-n-propanol, 2Methylpropyl alcohol, Isobutanol ACS grade, Propanol, 2-methyl-, 1-propanol, 2-methyl, 2-methyl-propan-1-ol, 2-methyl propyl alcohol, Isobutanol, HPLC Grade, Isobutanol, Isobutyl alcohol, Pesticide Code: 001507, BIDD:ER0628, Isobutanol or isobutyl alcohol, 2-Methyl-1-propanol, 99%, CHEMBL269630, Isobutyl alcohol (ACGIH:OSHA), WLN: Q1Y1&1, NSC5708, 2-Methyl-1-propanol, 99.5%, 2-Methyl-1-propanol, AR, 99%, Isobutanol, Spectrophotometric Grade, Tox21_201214, LMFA05000100, STL185664, 2-methyl-1-propanol(isobutyl alcohol), 2-Methyl-1-propanol, LR, >=99%, AKOS000118740, FM59577, Isobutyl alcohol, >=99%, FCC, FG, UN 1212, 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%, 2-?Methyl-?1-?propanol (Isobutyl Alcohol), I0094, NS00008599, 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%, 2-Methyl-1-propanol, JIS special grade, >=99.0%, F0001-2058, 2-Methyl-1-propanol, reag. ISO, 99%, UV HPLC spectroscopic, 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), 201-148-0, 5OZ |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | OCCC)C |
| Heavy Atom Count | 5.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Present in fusel oil, wines and spirits and produced by fermentation of carbohydrates. It is used in the manuf. of flavouring essences. 2-Methyl-1-propanol is found in many foods, some of which are white mustard, chinese cabbage, pummelo, and parsley. |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 17.6 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Enzyme Uniprot Id | Q15166, P27169, Q15165, P11117, O00204, P14550, P08236, Q9BTY2, O95237, Q14994, Q96K12, Q6E213, Q9BZG2, Q6NT32, Q8TE99, Q9HCJ6, Q53FA7, Q99536 |
| Uniprot Id | Q15166, P27169, Q15165, P09923, P11117, P05186, P13686, P10696, P30837, O00204, Q00796, P14550, P08319, P00325, P07327, P28332, P08236, Q9BTY2, Q9BV79, O95237, Q14994, Q8N4Q0, Q8IWW8, Q96K12, Q6E213, Q9UEF7, Q9BZG2, Q6NT32, Q8TE99, Q9HCJ6, Q53FA7, Q99536, Q8WWV3, P16473, Q03181, P10275 |
| Iupac Name | 2-methylpropan-1-ol |
| Prediction Hob | 1.0 |
| Class | Alcohols and polyols |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Target Id | NPT210 |
| Xlogp | 0.8 |
| Superclass | Organooxygen compounds |
| Subclass | Primary alcohols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H10O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZXEKIIBDNHEJCQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.027 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | 0.832 |
| Synonyms | 1-Hydroxymethylpropane, 1-Propanol, 2-methyl-, 2-Methyl propanol, 2-methyl-1-propanyl alcohol, 2-Methylpropan-1-ol, 2-methylpropanoI, 2-Methylpropanol, 2-Methylpropanol-1, 2-Methylpropyl alcohol, Alcool isobutylique, Butanol-iso, FEMA 2179, I-butanol, I-butyl alcohol, Iso-butyl alcohol, Iso-C4H9OH, Isobutanol, Isobutyl alcohol, 8CI, Isobutylalkohol, Isopropyl carbitol, Isopropylcarbinol, Methyl-2 propanol-1, Propanol, 2-methyl-, 2-Methyl-1-propanol, IBA, Isobutyl alcohol, 2-Methyl-1-propanyl alcohol, 2-MethylpropanoI, Isobutyl alcohol, aluminum salt, Isobutyl alcohol, sodium salt, Isobutyl alcohol, titanium (+4) salt, 2-methyl propan-1-ol, 2-methyl propano, 2-methyl-1-propanol, 2-methylpropan- 1-0l, 2-methylpropan-1-ol, butanol(iso), isobutanol, isobutyl alcohol |
| Substituent Name | Hydrocarbon derivative, Primary alcohol, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | Isobutyl alcohol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 74.0732 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 74.0732 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 74.12 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.7123625999999998 |
| Inchi | InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 |
| Smiles | CC(C)CO |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Primary alcohols |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
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