3-Methyl-2-butanol
PubChem CID: 11732
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| Compound Synonyms | 3-METHYL-2-BUTANOL, 598-75-4, 3-Methylbutan-2-ol, sec-Isoamyl alcohol, 2-Methyl-3-butanol, 2-Butanol, 3-methyl-, Methylisopropylcarbinol, Isopropylmethylcarbinol, 1,2-Dimethylpropanol, DL-3-Methyl-2-butanol, 1,2-Dimethyl-1-propanol, (CH3)2CHCH(OH)CH3, FEMA No. 3703, 3-Methyl-butan-2-ol, NSC 71162, (+/-)-3-Methyl-2-butanol, CHEBI:77517, 93FF0F303R, Isopropyl methyl carbinol, EINECS 209-950-2, MFCD00004527, NSC-71162, 1,2-dimethylpropyl alcohol, DTXSID20862268, 2-Butanol, 3-methyl-, (S)-, 3-METHYL-2-BUTANOL [MI], 3-METHYL-2-BUTANOL [FHFI], (+/-)-2-METHYL-3-BUTANOL, 3-METHYL-2-BUTANOL, (+/-)-, (r)-3-methyl-2-butanol, UNII-93FF0F303R, 2Methyl3butanol, 3Methylbutan2ol, MFCD00064271, MFCD00065949, secIsoamyl alcohol, NSC71162, secIsopentyl alcohol, 2Butanol, 3methyl, 1,2Dimethylpropanol, 1,2Dimethyl1propanol, 3-Methyl butan-2-ol, 1,2-dimethylpropan-1-ol, (s)-3-methyl-2-butanol, Butan-2-ol, 3-methyl-, (+)-3-Methyl-2-butanol, (?)-3-Methyl-2-butanol, 3-Methyl-(S)-2-Butanol, 3-Methyl-2-butanol, 98%, CHEMBL443470, FEMA 3703, DTXCID30811060, (.+/-.)-3-Methyl-2-butanol, BAA51766, BAA57293, BCP29487, AKOS000249588, DL-3-Methyl-2-butanol, >=98%, FG, SY047377, SY262115, M0171, NS00043800, Dl-3-Methyl-2-Butanol, 3-Methylbutan-2-ol, EN300-60902, 3-Methyl-2-butanol, purum, >=98.0% (GC), Q4634173, 209-950-2 |
|---|---|
| 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 | CCCC)C))O |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organooxygen compounds |
| Description | 3-Methyl-2-butanol is a flavouring ingredient. It is found in apple, cider, grape, honey, wine, orange juice and strawberry. |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 32.9 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbutan-2-ol |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.3 |
| Superclass | Organic oxygen compounds |
| Subclass | Alcohols and polyols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MXLMTQWGSQIYOW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.184 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.793 |
| Synonyms | (+)-3-Methyl-2-butanol, (CH3)2CHCH(OH)CH3, (S)-(+)-3-Methyl-2-butanol, 1,2-Dimethyl-1-propanol, 1,2-Dimethylpropanol, 2-Butanol, 3-methyl-, 2-Butanol, 3-methyl-, (S)-, 2-Methyl-3-butanol, 3-Methyl butan-2-ol, 3-Methyl-(S)-2-butanol, 3-Methyl-butan-2-ol, 3-Methylbutan-2-ol, Butan-2-ol, 3-methyl-, DL-3-Methyl-2-butanol, FEMA 3703, Isopropyl methyl carbinol, Isopropylmethylcarbinol, Methylisopropylcarbinol, sec-Isoamyl alcohol, (+/-)-3-methyl-2-butanol, (CH3)2chch(OH)CH3, Sec-isoamyl alcohol, 3-methyl-2-butanol, 3-methylbutan-2-ol |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | 3-Methyl-2-butanol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 88.0888 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 88.0888 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 88.15 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.12693 |
| Inchi | InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3 |
| Smiles | CC(C)C(C)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Secondary alcohols |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699844 - 2. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080103 - 3. Outgoing r'ship
FOUND_INto/from Camellia Saluenensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrullus Lanatus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9698616 - 5. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643795 - 6. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933