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gamma-Nonanolactone(CAS No. 104-61-0)

gamma-Nonanolactone C9H16O2 (cas 104-61-0) Molecular Structure

104-61-0 Structure

Identification and Related Records

【Name】
gamma-Nonanolactone
【CAS Registry number】
104-61-0
【Synonyms】
Nonanoic acid, 4-hydroxy-, gamma-lactone
4-Hydroxynonanoicacid lactone
4-Nonanolide
4-Pentyl-butanolide
4-Pentylbutan-4-olide
5-Pentyldihydro-2(3H)-furanone
Cocos aldehyde
Dihydro-5-pentyl-2(3H)-furanone
Nonan-1,4-olide
Prunolide
g-Amyl-g-butyrolactone
g-Amylbutyrolactone
gamma-Pentyl-gamma-butyrolactone
gamma-N-Amylbutyrolactone
【EINECS(EC#)】
203-219-1
【Molecular Formula】
C9H16O2 (Products with the same molecular formula)
【Molecular Weight】
156.22
【Inchi】
InChI=1/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3
【InChIKey】
OALYTRUKMRCXNH-UHFFFAOYSA-N
【Canonical SMILES】
CCCCCC1CCC(=O)O1
【MOL File】
104-61-0.mol

Chemical and Physical Properties

【Density】
0.976
【Boiling Point】
243℃
【Vapour】
0.00858mmHg at 25°C
【Refractive Index】
1.446-1450
【Flash Point】
>110℃
【Solubilities】
1:5 IN 50% ALC; 1:2 IN 60% ALC; INSOL IN WATER; SOL IN MOST COMMON ORGANIC SOLVENTS
Soluble in most fixed oils and mineral oil, practically insoluble in glycerol.
【Color/Form】
COLORLESS TO VERY PALE, STRAW-YELLOW LIQUID
【Spectral properties】
INDEX OF REFRACTION: 1.4460-1.4500 @ 20 DEG C
【Computed Properties】
Molecular Weight:156.22214 [g/mol]
Molecular Formula:C9H16O2
XLogP3:2.2
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:4
Tautomer Count:2
Exact Mass:156.11503
MonoIsotopic Mass:156.11503
Topological Polar Surface Area:26.3
Heavy Atom Count:11
Formal Charge:0
Complexity:132
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Hydrophobe Count:2
Feature 3D Ring Count:1
Effective Rotor Count:4.8
Conformer Sampling RMSD:0.6
CID Conformer Count:62

Safety and Handling

【Safety Statements 】
S22;S24/25
【Safety】

Safety Statements:?24/25-22
S24/25:Avoid contact with skin and eyes.?
S22:Do not breathe dust.
WGK Germany:?1
RTECS:?LU3675000
Moderately toxic by ingestion. A skin irritant. Mutation data reported. Combustible liquid. When heated to decomposition it emits acrid smoke and irritating fumes.

【Formulations/Preparations】
ASSAY: 97% MINIMUM (98%).
Technical, FCC
【Specification】

?Gamma-Nonanolactone , with CAS number of 104-61-0, can be called Nonanoicacid, 4-hydroxy-, g-lactone (6CI,7CI) ; (RS)-g-Nonalactone ; 4-Hydroxynonanoicacid lactone ; 4-Pentyl-butanolide ; 5-Pentyldihydro-2(3H)-furanone ; Dihydro-5-pentyl-2(3H)-furanone ; g-Amyl-g-butyrolactone ; g-Amylbutyrolactone ; g-Pentyl-g-butyrolactone .

【Report】

COCONUT ALDEHYDE(104-61-0) is reported in EPA TSCA Inventory.

【Disposal Methods】
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

BY REACTING METHYLACRYLATE & HEXANOL IN THE PRESENCE OF DITERTIARYBUTYL PEROXIDE; BY CONDENSATION OF UNDECYLENIC ACID AND MALONIC ACID; BY LACTONIZATION OF NONENOIC ACID.
Radical addition of primary fatty alcohols to acrylic acid, using di-tert-butyl peroxide as a catalyst. A patent claims a high yield when the reaction is carried out in the presence of alkali phosphates or alkali sulfates.

Supplier Location

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