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Cas Database

Name	Glycerol trihexanoate	EINECS	210-701-5
CAS No.	621-70-5	Density	1.001 g/cm³
PSA	78.90000	LogP	4.72550
Solubility	N/A	Melting Point	-60℃
Formula	C21H38 O6	Boiling Point	429.8 °C at 760 mmHg
Molecular Weight	386.529	Flash Point	180.2 °C
Transport Information	N/A	Appearance	CLEAR COLORLESS LIQUID
Safety	Poison by intravenous route. When heated to decomposition it emits acrid smoke and irritating fumes.	Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
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	Article Data	8

Glycerol trihexanoate Synthetic route

: 56-81-5
glycerol

: 142-62-1
hexanoic acid

: 621-70-5
hexanoic acid, 1,2,3-propanetriyl ester

Conditions

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

Conditions	Yield
With Nafion silica-13 nanocomposite

...Expand

: 621-70-5
hexanoic acid, 1,2,3-propanetriyl ester

: 628-73-9
hexanenitrile

Conditions

Conditions	Yield
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

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

Conditions	Yield
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

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

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

Conditions

Conditions	Yield
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

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;

: 621-70-5
hexanoic acid, 1,2,3-propanetriyl ester

: 628-02-4
Caproamide

Conditions

Conditions	Yield
With ammonia at 180℃; for 5h; Autoclave;	82 %Chromat.

Glycerol trihexanoate Chemical Properties

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

Glycerol trihexanoate Toxicity Data With Reference

ivn-mus LD50:122 mg/kg

APSCAX Acta Physiologica Scandinavica. 40 (1957),338.

Glycerol trihexanoate Consensus Reports

Reported in EPA TSCA Inventory.

Glycerol trihexanoate 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

Glycerol trihexanoate 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 .

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