2-ethylhexanoic acid CAS#: 149-57-5; ChemWhat Code: 1411729

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name2-ethylhexanoic acid
IUPAC Name2-ethylhexanoic acid
Molecular Structurestructure of 2-ethylhexanoic acid CAS 149-57-5
CAS Registry Number149-57-5
EINECS Number205-743-6
MDL NumberMFCD00002675
Beilstein Registry Number1750468
Synonyms2-ETHYLHEXANOIC ACID
149-57-5
2-Ethylcaproic acid
Hexanoic acid, 2-ethyl-
Ethylhexanoic acid
Ethylhexoic acid
2-Ethylhexoic acid
Butylethylacetic acid
2-Butylbutanoic acid
3-Heptanecarboxylic acid
Ethyl hexanoic acid
2-ethyl-hexoic acid
2-ethyl hexanoic acid
alpha-Ethylcaproic acid
2-Ethylhexansaeure
2-ethyl-hexanoic acid
125804-07-1
Ethyl hexanoic acid, 2-
2 ETHYL HEXANOIC ACID
CCRIS 3348
HSDB 5649
alpha-ethyl caproic acid
Kyselina 2-ethylkapronova [Czech]
NSC 8881
Kyselina 2-ethylkapronova
EINECS 205-743-6
.alpha.-Ethylcaproic acid
2-Ethyl-1-hexanoic acid
(+/-)-2-ETHYLHEXANOIC ACID
UNII-01MU2J7VVZ
Kyselina heptan-3-karboxylova [Czech]
BRN 1750468
01MU2J7VVZ
Kyselina heptan-3-karboxylova
AI3-01371
2-ETHYL HEXOIC ACID,AR
61788-37-2
DTXSID9025293
CHEBI:89058
Hexanoic acid, 2-ethyl-, (-)-
NSC-8881
EINECS 262-971-9
2-ethylhexanoicacid
EC 205-743-6
DTXCID805293
2-Ethylhexanoic acid, >=99%
C8H16O2.1/2Cu
2-Ethylhexanoic acid, analytical standard
CAS-149-57-5
Hexanoic acid, 2-ethyl-, copper(2++) salt
MFCD00002675
2-Ethylcapronic acid
2-Ethyl-Hexonic acid
alpha-Ethylhexanoic acid
EHO (CHRIS Code)
.alpha.-Ethylhexanoic acid
SCHEMBL25800
2-Ethylhexanoic acid, 99%
MLS002415695
2-Ethylhexanoic acid, Inhalable
CHEMBL1162485
WLN: QVY4 & 2
NSC8881
HMS2267F21
CS-CY-00011
STR05759
2-ETHYLHEXANOIC ACID [HSDB]
Tox21_201406
Tox21_300108
LMFA01020087
LS-869
AKOS009031416
AT29893
CS-W016381
SB44987
SB44994
Hexanoic acid,2-ethyl-, tridecyl ester
NCGC00091324-01
NCGC00091324-02
NCGC00091324-03
NCGC00253985-01
NCGC00258957-01
SMR001252268
Hexanoic acid, 2- ethyl- , tridecyl ester
E0120
FT-0612273
FT-0654390
EN300-20410
Q209384
Ethyl hexanoic acid, 2-; (Butyl ethyl acetic acid)
W-109079
Azilsartan K Medoxomil Impurity-7 (2-EHA Impurities)
F0001-0703
Z104478072
18FEB650-7573-4EA0-B0CD-9D8BED766547
2-Ethylhexanoic acid, Pharmaceutical Secondary Standard; Certified Reference Material
Molecular FormulaC8H16O2
Molecular Weight144.21
InChIInChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) 
InChI KeyOBETXYAYXDNJHR-UHFFFAOYSA-N
Canonical SMILESCCCCC(CC)C(=O)O
Patent Information
Patent IDTitlePublication Date
CN112624948Method for synthesizing alkyl peroxycarboxylate by using titanium silicalite molecular sieve composite catalyst2021
US2021/339235AN ORGANOMETALLIC COMPOUND FOR HYDROCARBON CRACKING2021
CN111039774Method for producing aliphatic carboxylic acid compound and pyridine compound adduct of aliphatic ketone compound2020
US2020/299247GLYCIDYL ESTER COMPOUND PREPARATION METHOD2020

Physical Data

AppearanceClear and transparent oiled liquid
Boiling Point, °CPressure (Boiling Point), Torr
89 – 905
105 – 1102
120 – 12210
14430
226.5 – 228
Density, g·cm-3Reference Temperature, °CMeasurement Temperature, °C
0.7536 – 0.891350 – 200
0.9068420
0.904420
0.9014420
0.8954432
Description (Association (MCS))Solvent (Association (MCS))Temperature (Association (MCS)), °CPartner (Association (MCS))
Association with compoundchloroform-d114.84(all-R)-cyclohexylhemicucurbit[6]uril
Association with compoundN,N,N’,N’,N”,N”-hexabutylguanidinium trifluoromethanesulfonate
Association with compoundhexabutylguanidinium chloride

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Spectrum1Hchloroform-d1
Chemical shifts, Spectrum1Hchloroform-d1400
Chemical shifts, Spectrum1Hchloroform-d1300
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Temperature (IR Spectroscopy), °C
Bandsacetonitrile
Spectrumpotassium bromide
Bandssodium chloridefilm
BandsNaCl

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 2-ethylhexanoic acid CAS 149-57-5

ConditionsYield
With sodium hydroxide In methanol at 20 – 185℃; for 18.5h;97%
Stage #1: 2-Ethylhexanoic acid With sodium hydroxide In methanol at 20℃; for 0.5h; Inert atmosphere;
Stage #2: at 185℃; under 25 Torr; for 18h;
97%
With sodium hydroxide In methanol for 0.25h; Inert atmosphere; Glovebox;97%
Experimental Procedure
A round bottom flask (250 mL) was charged with a stir bar, sodium hydroxide (13.87 g, 0.347 mol) and methanol (200 mL) under ambient conditions. 2-Ethylhexanoic acid (50.00 g, 0.347 mol) was added dropwise to the stirred solution over 30 min.
The solvent was then removed by rotary evaporation producing a white, tacky solid.
This white solid was then heated at 185° C. and a pressure less that 25 torr for 18 hr, yielding anhydrous sodium 2-ethylhexanoate as a hard, white solid (97% isolated yield).
Anhydrous sodium 2-ethylhexanoate is very hygroscopic and was handled under an inert and substantiallydry atmosphere.

Safety and Hazards

Pictogram(s)exclamation-markhealth-hazard
SignalWarning
GHS Hazard StatementsH315: Causes skin irritation [Warning Skin corrosion/irritation]
H361fd: Suspected of damaging fertility; Suspected of damaging the unborn child [Warning Reproductive toxicity]
Precautionary Statement CodesP203, P264, P280, P302+P352, P318, P321, P332+P317, P362+P364, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationUnder room temperature away from light
HS Code
StorageUnder room temperature away from light
Shelf Life1 year
Market Price
Druglikeness
Lipinski rules component
Molecular Weight144.214
logP2.742
HBA1
HBD1
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)37.3
Rotatable Bond (RotB)5
Matching Veber Rules2
Quantitative Results
1 of 165Comment (Pharmacological Data)Bioactivities present
ReferenceReactions catalyzed by chromium (III) carboxylates
2 of 165Comment (Pharmacological Data)Bioactivities present
ReferenceMethods of alkoxylation
3 of 165Comment (Pharmacological Data)Bioactivities present
ReferencePhotoprotective and lightfastness-enhancing siloxanes
4 of 165Comment (Pharmacological Data)Bioactivities present
ReferenceEMOLLIENTS AND COSMETIC COMPOSITIONS BASED ON SPECIAL BRANCHED HYDROCARBONS
5 of 165Comment (Pharmacological Data)Bioactivities present
Reference
Use Pattern
2-ethylhexanoic acid CAS#: 149-57-5 is commonly used as a plastic additive, particularly as a heat stabilizer and lubricant in polymer processing. It improves the processability of polymers, enhances melt flow, and reduces adhesion and friction.

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Caming Pharmaceutical Ltdhttp://www.caming.com/
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