Butyl hexanoate supplier | CasNO.626-82-4

Name
Butyl hexanoate
EINECS 210-964-6
CAS No. 626-82-4
Article Data34
CAS DataBase
Density 0.874 g/cm³
Solubility
Melting Point -64.3°C
Formula C₁₀H₂₀O₂
Boiling Point 206.774 °C at 760 mmHg
Molecular Weight 172.268
Flash Point 81.111 °C
Transport Information
Appearance
Safety 24/25
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Butylcaproate;NSC 4022;n-Butyl hexanoate;
PSA 26.30000
LogP 2.91000

Synthetic route

: 54411-16-4
(E)-butyl 2-hexenoate

: 626-82-4
butyl hexanoate

Conditions

Conditions	Yield
With Triethoxysilane; water; propynoic acid methyl ester; palladium diacetate In tetrahydrofuran Ambient temperature;	99%

: 66-25-1
hexanal

: 71-36-3
butan-1-ol

: 626-82-4
butyl hexanoate

Conditions

Conditions	Yield
With tert.-butylhydroperoxide; indium(III) bromide; copper(II) perchlorate at 100℃; for 16h;	91%

: 142-62-1
hexanoic acid

: 71-36-3
butan-1-ol

: 626-82-4
butyl hexanoate

Conditions

Conditions	Yield
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

: 142-96-1
dibutyl ether

: 142-61-0
Hexanoyl chloride

: 626-82-4
butyl hexanoate

Conditions

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%

: 71-36-3
butan-1-ol

: 111-27-3
hexan-1-ol

: 626-82-4
butyl hexanoate

Conditions

Conditions	Yield
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%

: 109-69-3
n-Butyl chloride

: 142-62-1
hexanoic acid

: 626-82-4
butyl hexanoate

Conditions

Conditions	Yield
With benzyltrimethylammonium chloride for 0.166667h; Irradiation;	33%

: 142-62-1
hexanoic acid

copper chromite: copper chromite

: 626-82-4
butyl hexanoate

Conditions

Conditions	Yield
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

: 5060-32-2
S-hexanoyl-coenzyme-A

: 71-36-3
butan-1-ol

: 626-82-4
butyl hexanoate

Conditions

Conditions	Yield
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;

: 31501-11-8
(Z)-hexanoic acid 3-hexenyl ester

: 71-36-3
butan-1-ol

: 626-82-4
butyl hexanoate

Conditions

Conditions	Yield
With rape seed lipase In hexane at 40℃; for 96h; Enzymatic reaction;

: 504-60-9
penta-1,3-diene

: 201230-82-2
carbon monoxide

: 71-36-3
butan-1-ol

: 626-82-4
butyl hexanoate

Conditions

Conditions	Yield
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;

...Expand

: 628-02-4
Caproamide

: 71-36-3
butan-1-ol

: 626-82-4
butyl hexanoate

Conditions

Conditions	Yield
With zirconium-based metal-organic framework at 150℃;

: 626-82-4
butyl hexanoate

Cu-Ba-Cr oxide: Cu-Ba-Cr oxide

: 111-27-3
hexan-1-ol

Conditions

Conditions	Yield
at 250℃; under 147102 Torr; Hydrogenation;
at 250℃; under 147102 Torr; Geschwindigkeit.Hydrogenation;
at 250℃; under 147102 Torr; Hydrogenation;

: 928-96-1
(Z)-3-Hexen-1-ol

: 626-82-4
butyl hexanoate

: 31501-11-8
(Z)-hexanoic acid 3-hexenyl ester

Conditions

Conditions	Yield
With rape seed lipase In hexane at 40℃; for 72h; Enzymatic reaction;

Butyl hexanoate Consensus Reports

Reported in EPA TSCA Inventory.

Butyl hexanoate Specification

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 %.

Butyl hexanoate can be prepared by hexanoic acid with butan-1-ol.

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.

Product Name

Butyl hexanoate

Synthetic route

Butyl hexanoate Consensus Reports

Butyl hexanoate Specification

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