Compound: LEVULINIC ACID
SMILES: O=C(O)CCC(=O)C
InChIKey: JOOXCMJARBKPKM-UHFFFAOYSA-N
Synonyms: LEVULINIC ACID, 4-Oxopentanoic acid, 123-76-2, Laevulinic acid, Pentanoic acid, 4-oxo-, 4-Oxovaleric acid, Levulic acid, 4-Ketovaleric acid, gamma-Ketovaleric acid, LEVA, Acetopropionic acid, Levulinsaeure, Laevulic acid, beta-Acetylpropionic acid, Acidum laevulinicum, FEMA No. 2627, RYX5QG61EI, NSC-3716, DTXSID8021648, DTXCID701648, CHEBI:45630, 4-ketopentanoic acid, RefChem:153240, 4-Oxopentanoic acid, 4-ketovaleric acid, 204-649-2, 3-Acetylpropionic acid, 4-oxo-pentanoic acid, USAF CZ-1, Valeric acid, 4-oxo-, Propionic acid, 3-acetyl-, 3-Ketobutane-1-carboxylic acid, NSC 3716, .beta.-Acetylpropionic acid, MFCD00002796, .gamma.-Ketovaleric acid, NSC3716, laevulinate, levulate, 4-ketovalerate, 4-oxovalerate, Valeric acid, 4-oxo-(levulinic acid), gamma-ketovalerate, 3-acetylpropionate, beta-acetylpropionate, 4-Oxopentansaeure, 3-Acetylpropionsaeure, CAS-123-76-2, Pentanoic acid, 4-oxo, EINECS 204-649-2, UNII-RYX5QG61EI, BRN 0506796, Laevulinsaeure, levulenic acid, g-Ketovalerate, AI3-03377, b-Acetylpropionate, 4-Oxopentanoicacid, g-Ketovaleric acid, Acetylpropionic acid, b-Acetylpropionic acid, Levulinic acid, 98%, Levulinic acid (Standard), LEVULINIC ACID [MI], WLN: QV2V1, SCHEMBL20868, LEVULINIC ACID [FCC], 4-03-00-01560 (Beilstein Handbook Reference), LEVULINIC ACID [FHFI], Aminolevulinic Acid Impurity 3, orb1301700, orb3139783, SCHEMBL4450474, SCHEMBL5694524, SCHEMBL6198530, Levulinic acid, >=97%, FG, CHEMBL1235931, SCHEMBL27804356, BDBM82191, HY-Y0839R, MSK1788, HMS5085E10, Levulinic acid, analytical standard, GYB18552, HY-Y0839, Levulinic acid, natural, 99%, FG, Tox21_201483, Tox21_302729, BBL027404, EBC-47158, GEO-04255, LMFA01060006, s6207, SBB040561, STK802043, AKOS000119608, DB02239, FL37560, PB48051, NCGC00249052-01, NCGC00256314-01, NCGC00259034-01, VS-08535, DB-003710, PENTANOIC ACID,4-OXO  MFC5 H8 O3, CS-0015813, L0042, NS00012787, EN300-20219, Levulinic Acid(Discontinued,See C4X-21213), D70802, L-4500, SBI-0633496.0002, F079484, Q903322, SR-01000944838, SR-01000944838-1, F2191-0253, Z104477318, InChI=1/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8, Laevulinic acid; 4-Oxopentanoic acid; 4-Oxovaleric acid; gamma-Ketovaleric acid; Levulic acid; 4-Oxo-pentanoic acid
Theoretical properties:
molecular_formula: C5H8O3
molecular_weight: 116.11 g/mol
exact_mass: 116.047344113 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 8
topological_polar_surface_area: 54.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
density: 1.136-1.147 (20Â°)
solubility: soluble in water, alcohol, and oil
Descriptions:
pubchem: 4-oxopentanoic acid is an oxopentanoic acid with the oxo group in the 4-position. It has a role as a plant metabolite. It is an oxopentanoic acid and a straight-chain saturated fatty acid. It is a conjugate acid of a 4-oxopentanoate.
chebi: An oxopentanoic acid with the oxo group in the 4-position.
chembl: LEVULINIC ACID is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Levulinic acid, or 4-oxopentanoic acid, is an organic compound with the formula CH3C(O)CH2CH2CO2H. It is classified as a keto acid. This white crystalline solid is soluble in water and polar organic solvents. It is derived from degradation of cellulose and is a potential precursor to biofuels, such as ethyl levulinate.