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| CAS No.: | 621-70-5 |
|---|---|
| Name: | TRIHEXANOIN |
| Molecular Structure: | |
|
|
|
| Formula: | C21H38 O6 |
| Molecular Weight: | 386.529 |
| Synonyms: | Caproin,tri- (4CI); Hexanoic acid, 1,2,3-propanetriyl ester (9CI); Hexanoin, tri-(6CI,7CI,8CI); Caproic triglyceride; Glycerin tricaproate; Glycerintrihexanoate; Glycerol tricaproate; Glyceryl tricaproate; NSC 406885;Tricaproin; Tricapronin; Tricaproylglycerol; Trihexanoin; Trihexanoylglycerol |
| EINECS: | 210-701-5 |
| Density: | 1.001 g/cm3 |
| Melting Point: | -60℃ |
| Boiling Point: | 429.8 °C at 760 mmHg |
| Flash Point: | 180.2 °C |
| Appearance: | CLEAR COLORLESS LIQUID |
| Safety: | Poison by intravenous route. When heated to decomposition it emits acrid smoke and irritating fumes. |
| PSA: | 78.90000 |
| LogP: | 4.72550 |
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| Conditions | Yield |
|---|---|
| With sulfonated charcoal In benzene for 7h; Heating; | 94% |
| With glucose-diphenylaminium tosylate-derived carbon solid acid (GDTCSA) In n-heptane at 80℃; for 18h; | 93% |
| With tungsten(VI) oxide at 175℃; under 10 Torr; for 22h; Reagent/catalyst; Dean-Stark; | 85% |
| im Vakuum bvei geichzeitigen Durchleiten eines schwachen Stromes trockner Luft; | |
| With dmap; dicyclohexyl-carbodiimide 1.) CH2Cl2, 2.) CH2Cl2; Multistep reaction; |
- 56-81-5
glycerol
- 142-62-1
hexanoic acid
A
- 502-53-4
2,3-dihydroxypropyl hexanoate
B
- 70916-55-1
2-hexanoyloxy-propane-1,3-diol
C
- 17598-91-3
O,O-1,2-dihexanoylglycerol
D
- 621-70-5
hexanoic acid, 1,2,3-propanetriyl ester
E
- 17598-92-4
hexanoic acid 3-hexanoyloxy-2-hydroxypropyl ester
| Conditions | Yield |
|---|---|
| With Nafion silica-13 nanocomposite |
| Conditions | Yield |
|---|---|
| With ammonia at 220℃; for 40h; Autoclave; | 93% |
| Conditions | Yield |
|---|---|
| With 5 wt% Re/TiO2; hydrogen In neat (no solvent) at 220℃; under 37503.8 Torr; for 36h; Autoclave; | 82% |
- 621-70-5
hexanoic acid, 1,2,3-propanetriyl ester
- 111-42-2
2,2'-iminobis[ethanol]
- 29752-80-5
hexanoyl diethanolamide
| Conditions | Yield |
|---|---|
| With Candida antarctica lipase In acetonitrile at 50℃; for 24h; | 18.2% |
| Conditions | Yield |
|---|---|
| With Pseudomonas sp. lipase PS In hexane at 30℃; for 24h; also DL-citronellol and tributyrin; effect of enzyme load, concentration of reagents, addtion of water and pH; var. temp. and solvents; |
- 621-70-5
hexanoic acid, 1,2,3-propanetriyl ester
A
- 30403-47-5
1,2-dihexanoyl-sn-glycerol
| Conditions | Yield |
|---|---|
| With oat seed lipase; water at 37℃; for 0.0833333h; pH 8.5 (Tris-HCl buffer); |
| Conditions | Yield |
|---|---|
| With Psychrobacter sp. TA144 lipase, recombinant, containing MPILPV sequence at N-terminal, apparent molecular mass: ca. 48000 Da In acetonitrile at 35℃; pH=8; Kinetics; aq. buffer; Enzymatic reaction; | |
| With recombinant esterase from Rhizomucor miehei In aq. phosphate buffer at 50℃; for 0.166667h; pH=6.5; Catalytic behavior; Enzymatic reaction; |
| Conditions | Yield |
|---|---|
| With ammonia at 180℃; for 5h; Autoclave; | 82 %Chromat. |
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Chemistry
Molecular Formula: C21H38O6
Molar mass: 386.52 g/mol
EINECS: 210-701-5
Density: 1.001 g/cm3
Flash Point: 180.2 °C
Index of Refraction: 1.454
Boiling Point: 429.8 °C at 760 mmHg
Vapour Pressure: 1.36E-07 mmHg at 25°C
Structure of Glycerol trihexanoate (CAS NO.621-70-5):
XLogP3-AA: 5.7
H-Bond Donor: 0
H-Bond Acceptor: 6
IUPAC Name: 1,3-Di(hexanoyloxy)propan-2-yl hexanoate
Canonical SMILES: CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC
InChI: InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-
26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3
InChIKey: MAYCICSNZYXLHB-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | ivn-mus LD50:122 mg/kg | APSCAX Acta Physiologica Scandinavica. 40 (1957),338. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Poison by intravenous route. When heated to decomposition it emits acrid smoke and irritating fumes.
Safety Statements:
23: Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer)
24: Avoid contact with skin
25: Avoid contact with eyes
Specification
Glycerol trihexanoate (CAS NO.621-70-5) also can be called Propane-1,2,3-triyl trihexanoate ; Hexanoic acid, 1,2,3-propanetriyl ester ; Trihexanoate de propane-1,2,3-triyle and 1,2,3-Propanetriyl trihexanoate .