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Cas Database |
| Name |
gamma-Nonanolactone |
EINECS | 203-219-1 |
| CAS No. | 104-61-0 | Density | 0.956 g/cm3 |
| PSA | 26.30000 | LogP | 2.27230 |
| Solubility | 9.22g/L(25 oC) | Melting Point |
N/A |
| Formula | C9H16O2 | Boiling Point | 266.6 °C at 760 mmHg |
| Molecular Weight | 156.225 | Flash Point | 98.8 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | 24/25-22 | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| 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; |
Article Data | 46 |
gamma-Nonanolactone Synthetic route
| 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. |
- 104-61-0
γ-nonalactone
| Conditions | Yield |
|---|---|
| With hydroxide; dihydrogen peroxide | 95% |
| 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 |
| 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% |
| 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 | 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 | Yield |
|---|---|
| With hydrogen; nickel In ethanol for 24h; | 85% |
| 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% |
| Conditions | Yield |
|---|---|
| 2,2'-azobis(isobutyronitrile) In benzene for 8h; Heating; | 75% |
| Conditions | Yield |
|---|---|
| nickel(II) iodide; samarium diiodide In tetrahydrofuran for 1h; Addition; | 75% |
gamma-Nonanolactone Consensus Reports
COCONUT ALDEHYDE(104-61-0) is reported in EPA TSCA Inventory.
gamma-Nonanolactone 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%.
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%.
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. |
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