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621-70-5

Basic Information
CAS No.: 621-70-5
Name: TRIHEXANOIN
Article Data: 8
Molecular Structure:
Molecular Structure of 621-70-5 (TRIHEXANOIN)
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
Synthetic route
56-81-5

glycerol

142-62-1

hexanoic acid

621-70-5

hexanoic acid, 1,2,3-propanetriyl ester

Conditions
ConditionsYield
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
ConditionsYield
With Nafion silica-13 nanocomposite
621-70-5

hexanoic acid, 1,2,3-propanetriyl ester

628-73-9

hexanenitrile

Conditions
ConditionsYield
With ammonia at 220℃; for 40h; Autoclave;93%
621-70-5

hexanoic acid, 1,2,3-propanetriyl ester

111-27-3

hexan-1-ol

Conditions
ConditionsYield
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
ConditionsYield
With Candida antarctica lipase In acetonitrile at 50℃; for 24h;18.2%
106-24-1

Geraniol

621-70-5

hexanoic acid, 1,2,3-propanetriyl ester

10032-02-7

geraniol hexanoate

Conditions
ConditionsYield
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

B

Hexanoic acid (R)-2-hexanoyloxy-1-hydroxymethyl-ethyl ester

Conditions
ConditionsYield
With oat seed lipase; water at 37℃; for 0.0833333h; pH 8.5 (Tris-HCl buffer);
621-70-5

hexanoic acid, 1,2,3-propanetriyl ester

penicillium glaucum

penicillium glaucum

107-87-9

2-Pentanone

621-70-5

hexanoic acid, 1,2,3-propanetriyl ester

142-62-1

hexanoic acid

Conditions
ConditionsYield
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;
621-70-5

hexanoic acid, 1,2,3-propanetriyl ester

628-02-4

Caproamide

Conditions
ConditionsYield
With ammonia at 180℃; for 5h; Autoclave;82 %Chromat.
Raw Materials
56-81-5
142-62-1
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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 .