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CAS No.: | 626-82-4 |
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Name: | Butyl hexanoate |
Article Data: | 34 |
Molecular Structure: | |
Formula: | C10H20O2 |
Molecular Weight: | 172.268 |
Synonyms: | Butylcaproate;NSC 4022;n-Butyl hexanoate; |
EINECS: | 210-964-6 |
Density: | 0.874 g/cm3 |
Melting Point: | -64.3°C |
Boiling Point: | 206.774 °C at 760 mmHg |
Flash Point: | 81.111 °C |
Safety: | 24/25 |
PSA: | 26.30000 |
LogP: | 2.91000 |
(E)-butyl 2-hexenoate
butyl hexanoate
Conditions | Yield |
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With Triethoxysilane; water; propynoic acid methyl ester; palladium diacetate In tetrahydrofuran Ambient temperature; | 99% |
Conditions | Yield |
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With tert.-butylhydroperoxide; indium(III) bromide; copper(II) perchlorate at 100℃; for 16h; | 91% |
Conditions | Yield |
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With chloro-trimethyl-silane In diethyl ether for 3h; Heating; | 84% |
With acid activated Indian bentonite In toluene for 8h; Heating; | 22% |
With toluene-4-sulfonic acid; benzene |
Conditions | Yield |
---|---|
With molybdenum(V) chloride In dichloromethane at 80℃; for 24h; | 78% |
With molybdenum(V) chloride In 1,2-dichloro-ethane at 80℃; for 24h; | 78% |
Conditions | Yield |
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With [ruthenium(II)(η6-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]2; (2-((2-(diphenylphosphanyl)ethyl)(quinolin-2-ylmethyl)amino)ethyl)diphenylphosphine oxide; potassium carbonate In n-heptane at 120℃; for 16h; | 51% |
Conditions | Yield |
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With benzyltrimethylammonium chloride for 0.166667h; Irradiation; | 33% |
Conditions | Yield |
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Multi-step reaction with 2 steps 1: p-toluenesulphonic acid / benzene / 11 h / Heating 2: aq. K2CO3, tetrabutylammonium bromide / benzene / 6 h / Heating View Scheme |
Conditions | Yield |
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With 1,4-dithio-D,L-threitol; recombinant VpAAT1 from Vasconcellea pubescens (Caricaceae), mountain papaya; glycerol at 30℃; for 2.5h; pH=7.5; aq. buffer; Enzymatic reaction; |
Conditions | Yield |
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With rape seed lipase In hexane at 40℃; for 96h; Enzymatic reaction; |
Conditions | Yield |
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Stage #1: penta-1,3-diene; butan-1-ol With tris-(dibenzylideneacetone)dipalladium(0); methanesulfonic acid; 1,2-bis[di(t-butyl)phosphinomethyl]benzene In methanol for 0.25h; Sonication; Schlenk technique; Stage #2: carbon monoxide With hydrogen In methanol under 22502.3 Torr; |
The Butyl hexanoate, with the CAS registry number 626-82-4, is also known as Hexanoic acid butyl ester. Its EINECS registry number is 210-964-6. This chemical's molecular formula is C10H20O2 and molecular weight is 172.26. What's more, its IUPAC name is the same with product name. It should be stored in a cool, dry and sealed place. This chemical can be used for spices synthesis.
Physical properties about Butyl hexanoate are: (1)ACD/LogP: 3.842; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.84; (4)ACD/LogD (pH 7.4): 3.84; (5)ACD/BCF (pH 5.5): 489.82; (6)ACD/BCF (pH 7.4): 489.82; (7)ACD/KOC (pH 5.5): 2931.79; (8)ACD/KOC (pH 7.4): 2931.79; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.423; (14)Molar Refractivity: 50.152 cm3; (15)Molar Volume: 197.085 cm3; (16)Polarizability: 19.882×10-24 cm3; (17)Surface Tension: 28.34 dyne/cm; (18)Density: 0.874 g/cm3; (19)Flash Point: 81.111 °C; (20)Enthalpy of Vaporization: 44.302 kJ/mol; (21)Boiling Point: 206.774 °C at 760 mmHg; (22)Vapour Pressure: 0.23 mmHg at 25 °C.
Preparation of Butyl hexanoate: this chemical can be prepared by hexanoic acid with butan-1-ol. This reaction needs reagent chlorotrimethylsilane and solvent diethyl ether. The reaction time is 3 hours. The yield is 84 %.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCCCC)CCCCC
(2) InChI: InChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3
(3) InChIKey: RPRPDTXKGSIXMD-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rabbit | LD50 | skin | > 5gm/kg (5000mg/kg) | Food and Chemical Toxicology. Vol. 21, Pg. 653, 1983. | |
rat | LD50 | oral | > 5gm/kg (5000mg/kg) | Food and Chemical Toxicology. Vol. 21, Pg. 653, 1983. |