Amylene Hydrate
PubChem CID: 6405
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| Compound Synonyms | 2-METHYL-2-BUTANOL, tert-Amyl alcohol, 75-85-4, 2-Methylbutan-2-ol, Amylene hydrate, tert-Pentyl alcohol, tert-Pentanol, t-Amyl alcohol, 2-Butanol, 2-methyl-, Dimethylethylcarbinol, Ethyldimethylcarbinol, t-Pentyl alcohol, tert-Isoamyl alcohol, 1,1-Dimethyl-1-propanol, 3-Methylbutan-3-ol, Dimethyl ethyl carbinol, Ethyl dimethyl carbinol, tert-amylalcohol, 2-Methyl butanol-2, tert-n-Amyl alcohol, Amylenum hydratum, Amylalkohol, tertiaerer, 3-Methyl-butanol-(3), tertiary amyl alcohol, NSC 25498, tertpentanol, Amylene hydrate (NF), Amylene hydrate [NF], 2-Methyl-butan-2-ol, tertamyl alcohol, HSDB 5005, 3-Methyl-butanol-(3) [German], EINECS 200-908-9, 2-BUTANOL,2-METHYL, NSC-25498, BRN 1361351, Methyl-2 butanol-2, Methyl-3 butanol-3, DTXSID0041436, AI3-24191, 69C393R11Z, C2H5C(CH3)2OH, PENTYL ALCOHOL, TERT-, AMYLENE HYDRATE [HSDB], AMYLENE HYDRATE [MART.], DTXCID8021436, TERT-PENTYL ALCOHOL [MI], CHEBI:132750, EC 200-908-9, 4-01-00-01668 (Beilstein Handbook Reference), potassium t-amylate, 25-85-4, AMYLENE HYDRATE (MART.), Amylene hydrate [USAN], MFCD00004478, Amylenhydrat, amylene-hydrate, tamyl alcohol, tpentyl alcohol, 3Methylbutan3ol, tertnAmyl alcohol, UNII-69C393R11Z, tertpentyl alcohol, tert-amyl-alcohol, tert. amylalcohol, tert.-amylalcohol, 2Methyl butanol2, t-Amyl, alcohol-, tert.-amyl alcohol, tertiary amylalcohol, 2-methyl-2butanol, 2Butanol, 2methyl, 3Methylbutanol(3), t-AmOH, 1,1-dimethylpropanol, 1,1Dimethyl1propanol, Amylene hydrate, USAN, methyl-tert-butyl alcohol, 2-hydroxy-2-methylbutane, 2-methyl-2-hydroxybutane, 3-Hydroxy-3-methyl butane, 2-ETHYL-2-PROPANOL, CHEMBL44658, 2M2B, WLN: QX2&1&1, HMS3264I17, Pharmakon1600-01301017, NSC25498, Tox21_302356, MSK000909, NSC760354, AKOS000119037, CCG-213670, NSC-760354, CAS-75-85-4, tert-Pentyl alcohol 2-Methyl-2-butanol, 2-methyl-2-butanol (tert-amyl alcohol), 2-Methyl-2-butanol, analytical standard, NCGC00166208-01, NCGC00255665-01, 2-Methyl-2-butanol, anhydrous, >=99%, 1ST000909, 2-Methyl-2-butanol, ReagentPlus(R), 99%, NS00007184, P0059, EN300-19309, 2-Methyl-2-butanol, ReagentPlus(R), >=99%, C21401, D02931, E80408, AB01563165_01, A838528, Q209428, 2-Methyl-2-butanol 100 microg/mL in Acetonitrile, BRD-K93502141-001-01-6, F0001-1906, Z104473496, 5A800302-5F41-4E10-9197-D3B0BD85C237, t-Amyl Alchohol, Pharmaceutical Secondary Standard, Certified Reference Material, 200-908-9 |
|---|---|
| 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 | CCCO)C)C |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Isolated from strawberry aroma. 2-Methyl-2-butanol is found in many foods, some of which are red bell pepper, fruits, yellow bell pepper, and orange bell pepper. |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 39.2 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2-methylbutan-2-ol |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.9 |
| Superclass | Organic oxygen compounds |
| Subclass | Alcohols and polyols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MSXVEPNJUHWQHW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.103 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | 0.911 |
| Synonyms | 1,1-Dimethyl-1-propanol, 2-Butanol, 2-methyl-, 2-BUTANOL,2-METHYL, 2-Methyl butanol-2, 2-methyl-2-butanol (tert-amyl alcohol), 2-Methylbutan-2-ol, 3-Methyl-butanol-(3), 3-Methylbutan-3-ol, Amylalkohol, tertiaerer, Amylene hydrate, Amylene hydrate (NF), Amylene hydrate [usan], Amylene hydrate, USAN, Amylene hydric acid, Amylenum hydratum, C2H5C(CH3)2OH, Dimethyl ethyl carbinol, Dimethylethylcarbinol, Ethyl dimethyl carbinol, Ethyldimethylcarbinol, Methyl-2 butanol-2, Methyl-3 butanol-3, T-amyl alcohol, T-pentyl alcohol, tert-Amyl alcohol, Tert-isoamyl alcohol, Tert-n-amyl alcohol, tert-Pentanol, tert-Pentyl alcohol, 2m2b, t-Amyl alcohol, t-Pentyl alcohol, Tert-amyl alcohol, Tert-pentanol, Tert-pentyl alcohol, Methyl butanol, Potassium t-amylate, 2-BUTANOL,2-methyl, 2-Methyl-2-butanol (tert-amyl alcohol), Amylene hydrate, usan, C2H5C(CH3)2oh, Tert-N-amyl alcohol, 2-Methyl-2-butanol, 2-methyl-2-butanol, 2-methyl-butan-2-ol, 2-methylbutan-2-ol |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | Amylene Hydrate |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.8812299999999997 |
| Inchi | InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3 |
| Smiles | CCC(C)(C)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Tertiary alcohols |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:ISBN:9788172363178 - 3. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 4. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dimocarpus Longan (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199607)11:4<223::aid-ffj579>3.0.co;2-b - 6. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Mimusops Elengi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698425