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Levulinic acid

Levulinic acid structure

CAS No:
123-76-2
Formula:
C5H8O3
Chemical Name:
Levulinic acid
Synonyms:
Pentanoic acid,4-oxo-;Levulinic acid;4-Oxopentanoic acid;β-Acetylpropionic acid;γ-Ketovaleric acid;Laevulinic acid;Levulic acid;3-Acetylpropionic acid;4-Oxovaleric acid;4-Ketovaleric acid;NSC 3716;3-Oxobutanecarboxylic acid;3-Acetylpropanoic acid;Lev-OH
Categories:
Cosmetic Ingredient > Perfuming

Description

Levulinic acid is a precursor for the synthesis of biofuels, such as ethyl levulinate.

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.

DryPowder; Liquid|Solid|yellow to brown liquid which may congeal; with mild caramellic odour

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 a straight-chain saturated fatty acid and an oxopentanoic acid. It is a conjugate acid of a 4-oxopentanoate.

Levulinic acid Basic Attributes

Molecular Weight：

116.11500

Exact Mass：

116.12

EC Number：

204-649-2

UNII：

RYX5QG61EI

NSC Number：

3716

DSSTox ID：

DTXSID8021648

HScode：

2915509000

Characteristics

PSA：

54.37000

XLogP3：

-0.5

Appearance：

DryPowder; Liquid

Density：

1.1447 g/cm³ @ Temp: 15.0 °C

Melting Point：

33 °C

Boiling Point：

245.5 °C

Flash Point：

137ºC

Refractive Index：

1.4396-1.4426

Water Solubility：

soluble in water, alcohol, and oil

Storage Conditions：

Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protect

Vapor Pressure：

1 mm Hg ( 102 °C)

PKA：

4.64(at 18 °C)

Safety Information

Packing level：

III

Hazard category：

Transport codes：

UN 3261

wgk germany：

hazard class code：

R22; R34

safety instructions：

S26-S36/37/39-S45

RTECS Number：

OI1575000

Marks：

Stability/Shelf Life：

Stable at room temperature in closed containers under normal storage and handling conditions. May decompose when exposed to light.

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H302-H315-H319-H335

RIDADR：

UN 3261

GHS Classification：

|Warning|H302 (99.89%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P332+P313, P337+P313, P362, and P501|Aggregated GHS information provided by 1809 companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH：

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)

MeSH Entry Terms：

4-oxopentanoic acid, 4-ketovaleric acid

Levulinic acid Use and Manufacturing

Uses

Substance is used in organic syntheses.

Intermediates

Production

500,000 - 1,000,000 lb

Manufacturing Info：

Plastic material and resin manufacturing|Pentanoic acid, 4-oxo-: ACTIVE

Use Classification：

Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index|Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106]|Cosmetics -> Skin conditioning

Food Additive Classes：

Flavoring Agents

Analysis Methods

Name	Column Shape	Active Phase(℃)	Retention index	Method	Comments	Reference
Van Den Dool and Kratz RI, non-polar column, custom temperature program	Capillary	HP-5MS	1063.2	custom temperature program	30. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min)	Andriamaharavo, N.R.Retention Data. NIST Mass Spectrometry Data Center.NIST Mass Spectrometry Data Center, 2014.
Van Den Dool and Kratz RI, non-polar column, custom temperature program	Capillary	RTX-Wax	2317.	temperature ramp	30. m/0.25 mm/0.5 μm, He, 40. C @ 5. min, 10. K/min, 220. C @ 10. min	Prososki, R.A.Etzel, M.R.Rankin, S.A.Solvent type affects the number, distribution, and relative quantities of volatile compounds found in sweet whey powderJ. Dairy Sci.2007, 90, 2, 523-531.
Van Den Dool and Kratz RI, non-polar column, custom temperature program	Capillary	DB-Wax	2312.	temperature ramp	60. m/0.25 mm/0.25 μm, He, 2. K/min; T_start: 40. C; T_end: 200. C	Wei, A.Mura, K.Shibamoto, T.Antioxidative activity of volatile chemicals extracted from beerJ. Agric. Food Chem.2001, 49, 8, 4097-4101.
Van Den Dool and Kratz RI, non-polar column, custom temperature program	Capillary	Carbowax 20M	2340.	temperature ramp	50. C @ 30. min, 1. K/min, 170. C @ 60. min; Column length: 150. m; Column diameter: 0.64 mm	Buttery, R.G.Ling, L.C.Teranishi, R.Mon, T.R.Insect attractants: volatiles of hydrolizyed protein insect baitsJ. Agric. Food Chem.1983, 31, 4, 689-692.

Computed Properties

Molecular Weight:116.11
XLogP3:-0.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:116.047344113
Monoisotopic Mass:116.047344113
Topological Polar Surface Area:54.4
Heavy Atom Count:8
Complexity:106
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Synthesis Route

Material

Glucose

Starch

Furfuryl alcohol

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Guide of Levulinic acid

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Use and Manufacturing
Analysis Methods
Computed Properties
Synthesis Route
Material
Recommended Suppliers
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