CAS No.104-61-0,gamma-Nonanolactone Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	104-61-0
Name:	gamma-Nonanolactone
Article Data:	46
Cas Database

Formula:	C₉H₁₆O₂
Molecular Weight:	156.225
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:	203-219-1
Density:	0.956 g/cm³
Boiling Point:	266.6 °C at 760 mmHg
Flash Point:	98.8 °C
Solubility:	9.22g/L(25 oC)
Safety:	24/25-22
PSA:	26.30000
LogP:	2.27230

Synthetic route

: 2430-73-1
nonane-1,4-diol

: 104-61-0
γ-nonalactone

Conditions

Conditions	Yield
	98%
Electrolysis;	96%
With silica gel; sodium hydrogencarbonate; sodium bromide; 4-hydroxy-TEMPO benzoate In water at 20℃; Electrochemical reaction;	91%
Cp*RuCl(Ph2P(CH2)2NH2-κ2-P,N); potassium tert-butylate In acetone at 30℃; for 1h;	96 % Spectr.

: 4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-nonanoic acid methyl ester

: 104-61-0
γ-nonalactone

Conditions

Conditions	Yield
With hydroxide; dihydrogen peroxide	95%

: 292638-85-8
acrylic acid methyl ester

: 111-27-3
hexan-1-ol

: 104-61-0
γ-nonalactone

Conditions

Conditions	Yield
Stage #1: acrylic acid methyl ester; hexan-1-ol With Quinuclidine; 2,2-bis(4-(trifluoromethyl)phenyl)-1,3,2λ4-oxazaborolidine; Ir[dF(CF3)ppy]2(4,4′-di-tert-butyl-2,2′-bipyridine)PF6 In acetonitrile at 25 - 33℃; for 14h; Irradiation; Sealed tube; Inert atmosphere; Stage #2: In acetonitrile at 50℃; for 3h; regioselective reaction;	90%
With Quinuclidine; [4,4’-bis(1,1-dimethylethyl)-2,2’-bipyridine-N1,N1‘]bis [3,5-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl-N]phenyl-C]iridium(III) hexafluorophosphate; tetrabutylammonium dihydrogen phosphate In acetonitrile at 27℃; Kinetics; Catalytic behavior; Reagent/catalyst; Irradiation;	84%
With di-tert-butyl peroxide; zinc dibromide In water at 180℃; for 12h; Solvent; Time; Dean-Stark;	70.1%
With di-tert-butyl peroxide at 140 - 170℃; Large scale;	1465 kg
With di-tert-butyl peroxide at 20 - 170℃;	146 g

: 79-10-7
acrylic acid

: 111-27-3
hexan-1-ol

: 104-61-0
γ-nonalactone

Conditions

Conditions	Yield
With di-tert-butyl peroxide at 10 - 160℃;	86.2%
With di-tert-butyl peroxide; zinc dibromide at 180℃; for 12h; Dean-Stark;	76%

: 66-25-1
hexanal

: 292638-85-8
acrylic acid methyl ester

: 104-61-0
γ-nonalactone

Conditions

Conditions	Yield
With chloro-trimethyl-silane; tetraethylammonium tosylate In N,N-dimethyl-formamide Ambient temperature; electroreductive crossed hydrocoupling;	86%

: 33566-57-3
methyl 4-oxononanoate

: 104-61-0
γ-nonalactone

Conditions

Conditions	Yield
With sodium tetrahydroborate; disodium hydrogenphosphate In methanol for 5h; Ambient temperature;	85%

: 120040-75-7
γ-(1-Iodo-n-pentyl)-γ-butyrolactone

: 104-61-0
γ-nonalactone

Conditions

Conditions	Yield
With hydrogen; nickel In ethanol for 24h;	85%

: 2160-89-6
1,1,1,3,3,3-hexafluoroisopropyl acrylate

: 111-27-3
hexan-1-ol

: 104-61-0
γ-nonalactone

Conditions

Conditions	Yield
With quinuclidin-3-yl benzenesulfonate; 3,3,3',3'-tetrakis(trifluoromethyl)-1,1'(3H,3'H)-spirobi<2,1-benzoxasilole>; C36H16F16IrN4(1+)*F6P(1-) In acetonitrile at 20℃; for 14h; Glovebox; Inert atmosphere; Sealed tube; Irradiation;	82%

: 592-76-7
1-Heptene

: 73927-91-0
tributylstannyl iodoacetate

: 104-61-0
γ-nonalactone

Conditions

Conditions	Yield
2,2'-azobis(isobutyronitrile) In benzene for 8h; Heating;	75%

: 57-57-8
β-Propiolactone

: 66-25-1
hexanal

: 104-61-0
γ-nonalactone

Conditions

Conditions	Yield
nickel(II) iodide; samarium diiodide In tetrahydrofuran for 1h; Addition;	75%

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Consensus Reports

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

Specification

The CAS registry number of gamma-Nonanolactone is 104-61-0. Its EINECS registry number is 203-219-1. The IUPAC name is 5-pentyloxolan-2-one. In addition, the molecular formula is C₉H₁₆O₂ and the molecular weight is 156.22. It is also called 2(3H)-furanone, dihydro-5-pentyl-. What's more, it belongs to the classes of Carbonyl Compounds; Organic Building Blocks; Lactone Flavors. It should be stored in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 1.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.85; (4)ACD/LogD (pH 7.4): 1.85; (5)ACD/BCF (pH 5.5): 15.08; (6)ACD/BCF (pH 7.4): 15.08; (7)ACD/KOC (pH 5.5): 242.74; (8)ACD/KOC (pH 7.4): 242.74; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.444; (14)Molar Refractivity: 43.4 cm³; (15)Molar Volume: 163.3 cm³; (16)Polarizability: 17.2 ×10^-24cm³; (17)Surface Tension: 30.6 dyne/cm; (18)Density: 0.956 g/cm³; (19)Flash Point: 98.8 °C; (20)Enthalpy of Vaporization: 50.45 kJ/mol; (21)Boiling Point: 266.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00858 mmHg at 25°C.

Preparation of gamma-Nonanolactone: it can be prepared by nonenoic acid through esterification reaction. And then after a series of extraction, washing and distillation you can get the desired product. In addition, it can be prepared by g-Keto-methylnonanoat. This reaction will need reagents NaBH₄ and Na₂HPO₄*12H₂O, and solvent methanol. The reaction time is 5 hours with ambient temperature. The yield is about 85%.

gamma-Nonanolactone can be prepared by g-Keto-methylnonanoat

Uses of gamma-Nonanolactone: it is used in the preparation of food flavors and feed flavors. In addition, it can react with methylamine to get 4-hydroxy-nonanoic acid methylamide. This reaction needs solvent tetrahydrofuran. The reaction time is 7 days at reaction temperature of 65 °C. The yield is about 89%.

gamma-Nonanolactone can react with methylamine to get 4-hydroxy-nonanoic acid methylamide.

When you are using this chemical, please be cautious about it as the following:
During using it, you should avoid contact with skin and eyes. In addition, do not breathe dust.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1OC(CCCCC)CC1
(2)InChI: InChI=1/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3
(3)InChIKey: OALYTRUKMRCXNH-UHFFFAOYAG

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
guinea pig	LD50	oral	3440mg/kg (3440mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS	Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.
rabbit	LD50	skin	> 5gm/kg (5000mg/kg)		Food and Cosmetics Toxicology. Vol. 13, Pg. 889, 1975.
rat	LD50	oral	6600mg/kg (6600mg/kg)		Food and Cosmetics Toxicology. Vol. 13, Pg. 889, 1975.