1-Butoxy-2-propanol
PubChem CID: 21210
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| Compound Synonyms | 1-Butoxy-2-propanol, 1-Butoxypropan-2-ol, 5131-66-8, 2-PROPANOL, 1-BUTOXY-, n-Butoxypropanol, 2-Hydroxy-3-butoxypropane, Propasol solvent B, 1,2-Propylene glycol 1-monobutyl ether, UNII-K0MR13CZ2E, NSC 2211, EINECS 225-878-4, K0MR13CZ2E, BRN 1733910, propylene glycol 1-butyl ether, DTXSID8027589, SOLVENON PNB, AI3-18549, Propylene Glycol 1-Monobutyl Ether, NSC-2211, Propanol, 1(or 2)-butoxy-, DTXCID707589, RWNUSVWFHDHRCJ-UHFFFAOYSA-, EC 225-878-4, 4-01-00-02471 (Beilstein Handbook Reference), 1-METHYL-3-OXA-1-HEPTANOL, n-Butoxy-2-propanol, Propyleneglycol butyl ether, nButoxypropanol, nButoxy2propanol, 1Butoxy2propanol, 1Butoxypropan2ol, 2Propanol, 1butoxy, MFCD00021904, 2Hydroxy3butoxypropane, SCHEMBL15902, WLN: QY1&1O4, CHEMBL1903014, NSC2211, Tox21_200680, 1,2Propylene glycol 1monobutyl ether, AKOS009158796, NCGC00163821-01, NCGC00163821-02, NCGC00163821-03, NCGC00258234-01, CAS-5131-66-8, DB-221789, B0864, CS-0199145, NS00003643, F71173, EN300-7086325, Q24762634 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | CCCCOCCO)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 54.9 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-butoxypropan-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H16O2 |
| Inchi Key | RWNUSVWFHDHRCJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 1-butoxy-2-propanol, 2-propanol 1-butoxy |
| Esol Class | Very soluble |
| Functional Groups | CO, COC |
| Compound Name | 1-Butoxy-2-propanol |
| Exact Mass | 132.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 132.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 132.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H16O2/c1-3-4-5-9-6-7(2)8/h7-8H,3-6H2,1-2H3 |
| Smiles | CCCCOCC(C)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662616 - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1913