Gamma-Valerolactone
PubChem CID: 7921
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| Compound Synonyms | gamma-Valerolactone, 108-29-2, 4-Pentanolide, 4-Valerolactone, 5-methyldihydrofuran-2(3H)-one, 5-methyloxolan-2-one, 4-Hydroxypentanoic acid lactone, gamma-Pentalactone, 4-Hydroxyvaleric acid lactone, 2(3H)-Furanone, dihydro-5-methyl-, 4-Methyl-gamma-butyrolactone, Pentanolide-1,4, gamma-Valeryllactone, gamma-Methyl-gamma-butyrolactone, NSC 33700, .gamma.-Valerolactone, 4-Methyl-4-hydroxybutanoic acid lactone, DIHYDRO-5-METHYL-2(3H)-FURANONE, 5-Methyltetrahydro-2-furanone, FEMA No. 3103, gamma-Valerolakton, gamma-Pentanolactone, gamma-Valerolakton [Czech], 2(3H)-Furanone, dihydr-5-methyl-, .gamma.-Methyl-.gamma.-butyrolactone, CCRIS 3597, y-Valerolactone, Valeric acid, 4-hydroxy-, gamma-lactone, EINECS 203-569-5, MFCD00005400, BRN 0080420, .gamma.-Pentalactone, DTXSID0047618, CHEBI:48569, AI3-04327, Pentanoic acid, 4-hydroxy-, gamma-lactone, 5-Methyldihydro-2(3H)-furanone, O7056XK37X, Dihydro-5-methylfuran-2(3H)-one, NSC-33700, Dihydro-5-methyl-2-furanone, g-valerolactone, CHEMBL195593, Valeric acid, 4-hydroxy-, .gamma.-lactone, 4-Methyl-.gamma.-butyrolactone, DTXCID8027618, Pentanoic acid, 4-hydroxy-, .gamma.-lactone, GAMMA-VALEROLACTONE [FCC], (RS)-.GAMMA.-PENTALACTONE, 5-17-09-00024 (Beilstein Handbook Reference), .GAMMA.-VALEROLACTONE [FHFI], (+/-)-.GAMMA.-METHYLBUTYROLACTONE, 4-HYDROXYPENTANOIC ACID .GAMMA.-LACTONE, 4-methylbutyrolactone, 5-methyltetrahydrofuran-2-one, 4Valerolactone, UNII-O7056XK37X, 4Pentanolide, gammaPentalactone, gammaValerolakton, ?-Valerolactone, Pentanolide1,4, gammaValeryllactone, gamma -Valerolactone, .gamma.-Valerolakton, .gamma.-Pentanolactone, gamma-methylbutyrolactone, 4Methylgammabutyrolactone, 4-Methyl-g-butyrolactone, 5Methyltetrahydro2furanone, gammaMethylgammabutyrolactone, 4Hydroxyvaleric acid lactone, 5-METHYLBUTYROLACTONE, Dihydro5methyl2(3H)furanone, SCHEMBL37255, 57129-69-8, 4Hydroxypentanoic acid lactone, 5-methyl-dihydro-furan-2-one, (RS)-GAMMA-PENTALACTONE, 2(3H)Furanone, dihydro5methyl, GTPL13648, Pentanoic acid, .gamma.-lactone, (+-)-GAMMA-PENTALACTONE, (+-)-GAMMA-VALEROLACTONE, (.+/-.)-4-Methylbutyrolactone, (.+/-.)-.gamma.-Valerolactone, NSC33700, (+-)-4-METHYLBUTYROLACTONE, (.+-.)-GAMMA-PENTALACTONE, 4Methyl4hydroxybutanoic acid lactone, 5-Methyldihydro-2(3H)-furanone #, dihydro-5-methyl-2(3H)-furanone,, Tox21_302624, (.+-.)-GAMMA-VALEROLACTONE, BBL011475, BDBM50168010, LMFA07040008, STL146587, Valeric acid, 4hydroxy, gammalactone, AKOS005206963, gamma-Valerolactone,delta-Valerolactone, (+-)-GAMMA-METHYLBUTYROLACTONE, CS-W016654, DS-4944, FV04206, HY-W015938, Pentanoic acid, 4hydroxy, gammalactone, TETRAHYDRO-5-METHYL-2-FURANONE, (.+-.)-4-METHYLBUTYROLACTONE, gamma-Valerolactone, analytical standard, (+/-)-GAMMA-METHYLBUTYROLACTONE, 4,5-Dihydro-5-methyl-2(3H)-furanone, gamma-Valerolactone, >=99%, FCC, FG, gamma-Valerolactone, natural, 95%, FG, NCGC00256671-01, (.+-.)-GAMMA-METHYLBUTYROLACTONE, BP-31066, CAS-108-29-2, SY011304, 4-HYDROXYVALERIC ACID GAMMA-LACTONE, DB-003681, gamma-Valerolactone, ReagentPlus(R), 99%, 4-HYDROXYPENTANOIC ACID GAMMA-LACTONE, NS00013327, V0007, EN300-61318, P20539, Q845530, 2(3H)-Furanone, dihydro-5-methyl-, (.+/-.)-, gamma-Valerolactone, Vetec(TM) reagent grade, 98%, F0001-0163, Z963595138, (R)-gamma-Methyl-gamma-butyrolactone, (R)-Dihydro-5-methyl-2(3H)-furanone, 203-569-5, 219630-19-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Np Classifier Class | Lactones |
| Deep Smiles | CCCCC=O)O5 |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Lactones |
| Description | Constituent of crude pyroligneous acid. It is used in smoke flavours. |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 88.1 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05177, P00915, P00918, Q16790 |
| Iupac Name | 5-methyloxolan-2-one |
| Class | Lactones |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.6 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Gamma butyrolactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H8O2 |
| Scaffold Graph Node Bond Level | O=C1CCCO1 |
| Inchi Key | GAEKPEKOJKCEMS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Liquid |
| Synonyms | 4-Hydroxypentanoic acid lactone, 4-Hydroxyvaleric acid lactone, 4-Methyl-4-hydroxybutanoic acid lactone, 4-Methyl-gamma-butyrolactone, 4-Pentanolide, 4-Valerolactone, gamma-Pentalactone, gamma-Pentanolactone, 4-Hydroxypentanoate lactone, 4-Hydroxyvalerate lactone, 4-Methyl-4-hydroxybutanoate lactone, 4-Methyl-g-butyrolactone, 4-Methyl-γ-butyrolactone, g-Pentalactone, Γ-pentalactone, g-Pentanolactone, Γ-pentanolactone, g-Valerolactone, Γ-valerolactone, Dihydro-5-methyl-2(3H)-furanone, 2(3h)-furanone, dihydro-5-methyl-, gamma'-valerolactone, γ-valerolactone (pentan-1,4-olide) |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Gamma-Valerolactone |
| Kingdom | Organic compounds |
| Exact Mass | 100.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 100.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 100.12 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3 |
| Smiles | CC1CCC(=O)O1 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Gamma butyrolactones |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517 - 2. Outgoing r'ship
FOUND_INto/from Coffea Canephora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517