Levulinic acid - CAS 123-76-2
Catalog: |
BB005745 |
Product Name: |
Levulinic acid |
CAS: |
123-76-2 |
Synonyms: |
4-oxopentanoic acid |
IUPAC Name: | 4-oxopentanoic acid |
Description: | Levulinic acid (CAS# 123-76-2) is derived from the degredation of cellulose and is a potential precursor to biofuels. Levulinic acid is also a photosensitizer for photodynamic therapy. |
Molecular Weight: | 116.12 |
Molecular Formula: | C5H8O3 |
Canonical SMILES: | CC(=O)CCC(=O)O |
InChI: | InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8) |
InChI Key: | JOOXCMJARBKPKM-UHFFFAOYSA-N |
Boiling Point: | 245-246 °C |
Melting Point: | 33-35°C |
Flash Point: | 137°C |
Density: | 1.13 g/cm3 |
Solubility: | water, 6.746e+005 mg/L @ 25 °C (est) |
Appearance: | Clear yellowish liquid after melting |
Storage: | Keep in dark place, Sealed in dry, Room Temperature |
MDL: | MFCD00002796 |
LogP: | 0.44020 |
Refractive Index: | 1.4396-1.4426 |
Stability: | Stable at room temperature in closed containers under normal storage and handling conditions. May decompose when exposed to light. |
GHS Hazard Statement: | H302 (99.89%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P332+P313, P337+P313, P362, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-109790102-A | Containing alkylene dicarboxylate, containing hydrocarbon sulfonate, hydrocarbonaceous sulfuric ester or their salt, surfactant | 20160930 |
CN-105566021-A | Preparation method of alpha, beta-unsaturated carboxylic acid compounds | 20151230 |
US-2016024273-A1 | Low-volatility plasticizer blends | 20140724 |
US-9340658-B2 | Low-volatility plasticizer blends | 20140724 |
US-2015374599-A1 | Flavour and fragrance compositions comprising acetophenone derivatives | 20140630 |
PMID | Publication Date | Title | Journal |
28947739 | 20171201 | A metabolic pathway for catabolizing levulinic acid in bacteria | Nature microbiology |
22891691 | 20120926 | Synthesis and characterization of sulfated TiO2 nanorods and ZrO2/TiO2 nanocomposites for the esterification of biobased organic acid | ACS applied materials & interfaces |
22728786 | 20120901 | Corn stover saccharification with concentrated sulfuric acid: effects of saccharification conditions on sugar recovery and by-product generation | Bioresource technology |
22890968 | 20120901 | Development of heterogeneous catalysts for the conversion of levulinic acid to γ-valerolactone | ChemSusChem |
22705534 | 20120801 | Glycerine and levulinic acid: renewable co-substrates for the fermentative synthesis of short-chain poly(hydroxyalkanoate) biopolymers | Bioresource technology |
Complexity: | 106 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 116.047344113 |
Formal Charge: | 0 |
Heavy Atom Count: | 8 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 116.047344113 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 54.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.5 |
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