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Cas Database

Name	Dodecanoic acid, hexylester	EINECS	251-932-1
CAS No.	34316-64-8	Density	0.864 g/cm³
PSA	26.30000	LogP	6.03080
Solubility	N/A	Melting Point	-3.4 °C
Formula	C₁₈H₃₆O₂	Boiling Point	334.7 °C at 760 mmHg
Molecular Weight	284.483	Flash Point	158.5 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	Lauricacid, hexyl ester (6CI,7CI,8CI);Cetiol A;Crodamol HL-R;Hexyl dodecanoate;Hexyl laurate;KAK-HL;Standamul CTA;n-Hexyl laurate;	Article Data	19

Dodecanoic acid, hexylester Synthetic route

: 2146-71-6
vinyl laurate

: 111-27-3
hexan-1-ol

: 34316-64-8
lauric acid hexyl ester

Conditions

Conditions	Yield
With carbon dioxide at 46.02℃; under 66081.6 Torr; for 3.5h; Reagent/catalyst; High pressure; Supercritical conditions; Green chemistry;	97%

: 143-07-7
lauric acid

: 111-27-3
hexan-1-ol

: 34316-64-8
lauric acid hexyl ester

Conditions

Conditions	Yield
With glucose-diphenylaminium tosylate-derived carbon solid acid (GDTCSA) In n-heptane at 80℃; for 4h;	93%
With 2,2,6,6-tetramethylpiperidinium triflate In neat liquid at 120℃; for 9h; Green chemistry;	93%
With toluene-4-sulfonic acid; 1-octyl-3-methylimidazolium tetrafluoroborate at 80℃; for 1h;	90%

: 111-82-0
methyl n-dodecanoate

: 111-27-3
hexan-1-ol

: 34316-64-8
lauric acid hexyl ester

Conditions

Conditions	Yield
With SO3H and NH2+ functional carbon-based solid acid at 80℃; for 8h;	93%

: 872-05-9
1-Decene

: 142-92-7
1-hexyl acetate

: 34316-64-8
lauric acid hexyl ester

Conditions

Conditions	Yield
With di-tert-butyl peroxide at 158 - 160℃;

: 106-33-2
ethyl laurate

: 111-27-3
hexan-1-ol

A: 64-17-5
ethanol

B: 34316-64-8
lauric acid hexyl ester

Conditions

Conditions	Yield
With Lipase enzyme preparation In benzene Ambient temperature; Lipases catalyzed transesterification;

: 106-33-2
ethyl laurate

: 62774-20-3
tributyl-(hexyloxy)-tin

A: 34316-64-8
lauric acid hexyl ester

B EtOSnBu3: EtOSnBu3

Conditions

Conditions	Yield
With Lipase enzyme preparation In benzene Ambient temperature; Lipases catalyzed transesterification;

: 106-33-2
ethyl laurate

: 62774-20-3
tributyl-(hexyloxy)-tin

A: 34316-64-8
lauric acid hexyl ester

B: 682-00-8
tributyltin ethoxide

Conditions

Conditions	Yield
With lipase catalyst In benzene refluxing (8 h, azeotropic removal of water); not isolated, IR spectroscopy;

: 1956-11-2
p-Nitrophenyl laurate

: 111-27-3
hexan-1-ol

: 34316-64-8
lauric acid hexyl ester

Conditions

Conditions	Yield
With induced mycelium-bound lipase from Aspergillus niger MYA 135 In hexane; acetone at 37℃; for 1h; Reagent/catalyst; Enzymatic reaction;

: 111-82-0
methyl n-dodecanoate

: 111-27-3
hexan-1-ol

A: 67-56-1
methanol

B: 34316-64-8
lauric acid hexyl ester

Conditions

Conditions	Yield
With cerium(IV) oxide at 160℃; for 24h;	A n/a B 85 %Chromat.

Dodecanoic acid, hexylester Specification

1.Introduction of Dodecanoic acid, hexylester

The Dodecanoic acid, hexylester, with the CAS registry number of 34316-64-8, is also known as Hexyl laurate and Lauric acid hexyl ester. Its EINECS registry number is 251-932-1. This chemical's molecular formula is C₁₈H₃₆O₂ and molecular weight is 284.47724. What's more, its IUPAC name is Hexyl dodecanoate.

2.Physical properties about Dodecanoic acid, hexylester

(1)ACD/LogP: 8.15; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.15; (4)ACD/LogD (pH 7.4): 8.15; (5)ACD/BCF (pH 5.5): 916023.13; (6)ACD/BCF (pH 7.4): 916023.13; (7)ACD/KOC (pH 5.5): 644319.94; (8)ACD/KOC (pH 7.4): 644319.94; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.442; (14)Molar Refractivity: 87.21 cm³; (15)Molar Volume: 329.1 cm³; (16)Surface Tension: 30.4 dyne/cm; (17)Density: 0.864 g/cm³; (18)Flash Point: 158.5 °C; (19)Enthalpy of Vaporization: 57.77 kJ/mol; (20)Boiling Point: 334.7 °C at 760 mmHg; (21)Vapour Pressure: 0.000126 mmHg at 25 °C.

3. Structure descriptors of Dodecanoic acid, hexylester

(1) SMILES: O=C(OCCCCCC)CCCCCCCCCCC
(2) InChI: InChI=1/C18H36O2/c1-3-5-7-9-10-11-12-13-14-16-18(19)20-17-15-8-6-4-2/h3-17H2,1-2H3
(3) InChIKey: CMBYOWLFQAFZCP-UHFFFAOYAL

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