Butylene Glycol
PubChem CID: 7896
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| Compound Synonyms | 1,3-BUTANEDIOL, Butane-1,3-diol, 107-88-0, 1,3-Butylene glycol, Butylene glycol, 1,3-Dihydroxybutane, Methyltrimethylene glycol, 1,3 Butylene glycol, 1,3-Butandiol, (+/-)-1,3-Butanediol, beta-Butylene glycol, (RS)-1,3-Butandiol, 1-Methyl-1,3-propanediol, 1,3-Butylenglykol, Caswell No. 128GG, 1,3-Butanodiol, HSDB 153, .beta.-Butylene glycol, NSC 402145, NSC-402145, (R)-1,3-butanediol, UNII-3XUS85K0RA, BD, EINECS 203-529-7, 3XUS85K0RA, BRN 1731276, DTXSID8026773, CHEBI:52683, AI3-11077, BUTANEDIOL,1,3-, DTXCID306773, NSC6966, EC 203-529-7, 0-01-00-00477 (Beilstein Handbook Reference), NSC402145, BUTYLENE GLYCOL (II), BUTYLENE GLYCOL [II], BUTANE-1,3-DIOL (USP-RS), BUTANE-1,3-DIOL [USP-RS], 1,3-Butandiol [German], 1,3-butane diol, CAS-107-88-0, 1,3-Butylenglykol [German], 1,3-Butanediol, (R)-, 1,3-Butanediol, (S)-, MFCD00004554, (S)-(+)-1,3-Butylene Glycol, MFCD00064278, ( inverted exclamation markA)-1,3-Butanediol, b-Butylene glycol, Herbal Moxibustion, 1.3-butanediol, 1,3 -butanediol, Butylene Glycol (Butane-1,3-diol), DL-1,3-butanediol, Chinese medicine patch, R-butane-1,3-diol, Butylene glycol (NF), racemic 1,3-butanediol, BUTANEDIOL,3-, 1,3-butanediol, DL-, (RS)-1,3-Butanediol, Natural Oriental Herb Care, 1,3-Butanediol 100 microg/mL in Acetonitrile, (+/-) 1,3 butandiol, (+/-)-1,3-butandiol, 1,3-Butanediol (Standard), (.+/-.)-1,3-Butanediol, CHEMBL3186475, WLN: QY1 & 2Q, (S)-(+)-1,3-butane diol, 1,3-BUTANEDIOL [HSDB], acmeros Lubricant X0026F3541, 1,3-BUTANDIOL [WHO-DD], HY-77490AR, ShiZhenTaiYiTang Moxibustion Patch, LingLongJiuHuo Linglong Moxibustion, QIZHOUGUAI Chinese medicine patch, 1,3-Butanediol, (.+/-.)-, 1,3-BUTYLENE GLYCOL [MI], NSC-6966, 1,3-BUTYLENE GLYCOL [FCC], Tox21_202408, Tox21_300085, 1,3 BUTYLENE GLYCOL [FHFI], BBL037424, HY-77490A, STL483070, AKOS000119043, DB14110, FB31081, SB44648, SB44659, SB83779, 1,3 BUTYLENE GLYCOL, (+/-), NCGC00247900-01, NCGC00247900-02, NCGC00253944-01, NCGC00259957-01, SY049450, SY051259, 1,3 BUTYLENE GLYCOL, (+/-)-, 3CE SUPER SLIM PEN EYE LINER BLACK, 3CE SUPER SLIM PEN EYE LINER BROWN, DB-000434, DB-011642, (+/-)-1,3-Butanediol, analytical standard, B0679, B3770, CS-0115644, NS00008159, EN300-19320, (+/-)-1,3-Butanediol, anhydrous, >=99%, C20335, D10695, F82621, 3CE SUPER SLIM PEN EYE LINER LIGHT BROWN, Q161496, (+/-)-1,3-Butanediol, ReagentPlus(R), 99.5%, 3CE SUPER SLIM PEN EYE LINER BURGUNDY BROWN, (+/-)-1,3-Butanediol, ReagentPlus(R), >=99.0%, (+/-)-1,3-Butanediol, SAJ first grade, >=98.0%, (+/-)-1,3-Butanediol, Vetec(TM) reagent grade, 98%, F8880-3340, LingLongJiuHuo Linglong Moxibustion Wormwood Moxibustion Patch, Butane-1,3-diol, United States Pharmacopeia (USP) Reference Standard, 203-529-7, 55251-78-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | OCCCO)C |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Solv. for flavouring agents 1,3-Butanediol is an organic chemical, an alcohol. It is commonly used as a solvent for food flavouring agents and is a co-monomer used in certain polyurethane and polyester resins. It is one of four stable isomers of butanediol. In biology, 1,3-butanediol is used as a hypoglycaemic agent. 1,3-Butanediol is found in many foods, some of which are yellow bell pepper, red bell pepper, green bell pepper, and orange bell pepper. |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 28.7 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q16236 |
| Iupac Name | butane-1,3-diol |
| Prediction Hob | 1.0 |
| Class | Alcohols and polyols |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.4 |
| Superclass | Organooxygen compounds |
| Subclass | Secondary alcohols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H10O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PUPZLCDOIYMWBV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | 0.82 |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Logd | -1.399 |
| Synonyms | (.+/-.)-1,3-butanediol, (+/-)-1,3-Butanediol, (R)-(-)-Butane-1,3-diol, (R)-1,3-Butanediol, (RS)-1,3-Butandiol, (S)-(+)-1,3-Butanediol, (S)-(+)-Butane-1,3-diol, (S)-1,3-Butanediol, &beta, -butylene glycol, 1-Methyl-1,3-propanediol, 1,3 Butylene glycol, 1,3-Butandiol, 1,3-Butanediol, (.+/-.)-, 1,3-Butanediol, (R)-, 1,3-Butanediol, (S)-, 1,3-butanediol, DL-, 1,3-Butanodiol, 1,3-Butylene glycol, 1,3-Butylenglykol, 1,3-Dihydroxybutane, b-Butylene glycol, BD, Beta-butylene glycol, Butane-1,3-diol, Butanediol,1,3-, Butylene glycol, DL-1,3-Butanediol, Methyltrimethylene glycol, beta-Butylene glycol, Β-butylene glycol, 1,3-Butylene glycol, (14)C-labeled, 1,3-Butylene glycol, (DL)-isomer, 1,3-Butylene glycol, (R)-isomer, 1,3-Butylene glycol, (S)-isomer, (+/-)-1,3-butanediol, 1,3-Butanediol, 1,3-butanediol |
| Substituent Name | Secondary alcohol, Hydrocarbon derivative, Primary alcohol, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | Butylene Glycol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 90.0681 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 90.0681 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 90.12 |
| 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 | -0.046256399999999975 |
| Inchi | InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3 |
| Smiles | CC(CCO)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 Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517 - 9. Outgoing r'ship
FOUND_INto/from Coffea Canephora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517 - 10. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Vanilla Planifolia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279