Heptadecanoic acid,16-methyl- supplier

Name
ISOSTEARIC ACID
EINECS 220-336-3
CAS No. 2724-58-5
Article Data10
CAS DataBase
Density 0.887 g/cm³
Solubility
Melting Point 67.8-68.5 °C
Formula C₁₈H₃₆O₂
Boiling Point 400.8 °C at 760 mmHg
Molecular Weight 284.483
Flash Point 225.6 °C
Transport Information
Appearance solid
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 16-Methylheptadecanoicacid;Emersol 873;Isooctadecanoic acid;Isostearic acid;Prisorine 3509;
PSA 37.30000
LogP 6.18840

Synthetic route

: 41744-75-6
isostearyl Alcohol

: 2724-58-5
16-methylheptadecanoic acid

Conditions

Conditions	Yield
With potassium permanganate; tetrabutylammomium bromide; acetic acid In dichloromethane; water for 24h; Reflux;	82%

: 5963-14-4
8-methylnonanoic acid

: 818-88-2
sebacic acid mono methyl ester

: 2724-58-5
16-methylheptadecanoic acid

Conditions

Conditions	Yield
With methanol; sodium und bei der Elektrolyse des Reaktionsgemisches und Behandlung des Reaktionsprodukts mit wss.-methanol.Alkalilauge;

: 627-91-8
adipic acid monomethyl ester

: 2724-57-4
isomyristic acid

: 2724-58-5
16-methylheptadecanoic acid

: 5129-61-3
methyl isostearate

: 2724-58-5
16-methylheptadecanoic acid

: 95318-26-6
16-methyl-10-oxo-heptadecanoic acid

: 2724-58-5
16-methylheptadecanoic acid

Conditions

Conditions	Yield
With hydroxide; hydrazine

5-oxo-2-methyl-heptadecanoic acid (17): 5-oxo-2-methyl-heptadecanoic acid (17)

: 2724-58-5
16-methylheptadecanoic acid

Conditions

Conditions	Yield
With hydrogenchloride; amalgamated zinc; acetic acid

8-oxo-2-methyl-heptadecanoic acid (17): 8-oxo-2-methyl-heptadecanoic acid (17)

: 2724-58-5
16-methylheptadecanoic acid

Conditions

Conditions	Yield
With hydrogenchloride; amalgamated zinc; acetic acid

: 60274-60-4
1-chloro-5-iodopentane

: 2724-58-5
16-methylheptadecanoic acid

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: liquid ammonia 2: ethanol / Erhitzen der Reaktionsloesung mit wss.Natronlauge 3: platinum; ethyl acetate / Hydrogenation View Scheme

: 1-chloro-11-methyl-dodec-6-yne

: 2724-58-5
16-methylheptadecanoic acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: ethanol / Erhitzen der Reaktionsloesung mit wss.Natronlauge 2: platinum; ethyl acetate / Hydrogenation View Scheme

: 857078-90-1
12-methyl-tridec-7-ynoic acid

: 2724-58-5
16-methylheptadecanoic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: platinum; ethyl acetate / Hydrogenation View Scheme

: 818-88-2
sebacic acid mono methyl ester

: 2724-58-5
16-methylheptadecanoic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: methanol; sodium / Electrolysis.und anschliessend Hydrolyse View Scheme

: 82854-47-5
10-(5-isobutyl-thiophen-2-yl)-10-oxo-decanoic acid

: 2724-58-5
16-methylheptadecanoic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: (i) Raney-Ni, aq. Na2CO3, (ii) CrO3 2: N2H4, OH- View Scheme

: 16-methylheptadecane-1,16-diol

: 2724-58-5
16-methylheptadecanoic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: boron trifluoride diethyl etherate; triethylsilane / dichloromethane / 0.75 h / 0 - 20 °C / Inert atmosphere 2: tetrabutylammomium bromide; potassium permanganate; acetic acid / dichloromethane; water / 24 h / Reflux View Scheme

: 2724-58-5
16-methylheptadecanoic acid

: 473-98-3, 35316-99-5
betulin

: betulin 28-O-isostearylic acid

Conditions

Conditions	Yield
titanium(IV) isopropylate In toluene for 3 - 5h; Product distribution / selectivity; Heating / reflux;	81%

: 2724-58-5
16-methylheptadecanoic acid

: 473-98-3
betulin

: 28-O-isostearylic acid ester of betulin

Conditions

Conditions	Yield
titanium(IV) isopropylate In toluene for 3h; Product distribution / selectivity; Heating / reflux;	81%

: 818-88-2
sebacic acid mono methyl ester

: 2724-58-5
16-methylheptadecanoic acid

: 6006-91-3
24-methyl-pentacosanoic acid

Conditions

Conditions	Yield
With methanol; sodium Electrolysis.an Platin-Elektroden und Behandlung des Reaktionsprodukts mit wss.-aethanol.Kalilauge;

: 2724-58-5
16-methylheptadecanoic acid

: 41744-75-6
isostearyl Alcohol

Conditions

Conditions	Yield
With lithium aluminium tetrahydride

: 2724-58-5
16-methylheptadecanoic acid

: 33144-09-1
16-methylheptadecanoic acid chloride

Conditions

Conditions	Yield
With thionyl chloride at 60℃;
With thionyl chloride at 20 - 40℃; for 1.33333h;
With thionyl chloride Heating / reflux;
With oxalyl dichloride In N,N-dimethyl-formamide; toluene at 40℃; for 0.5h; Inert atmosphere;
With thionyl chloride In benzene for 4h; Reflux;

: 2724-58-5
16-methylheptadecanoic acid

: 100-79-8
(R,S)-2,2-dimethyl-1,3-dioxolane-4-methanol

: 16-methyl-heptadecanoic acid 2,2-dimethyl-[1,3]dioxolan-4-ylmethyl ester

Conditions

Conditions	Yield
With dmap; dicyclohexyl-carbodiimide In tetrachloromethane Esterification;

: 2724-58-5
16-methylheptadecanoic acid

: 473-98-3, 35316-99-5
betulin

A: betulin 28-O-isostearylic acid

B: betulin 3,28-O-isostearylic acid diester

Conditions

Conditions	Yield
toluene-4-sulfonic acid In toluene for 4.5 - 5h; Product distribution / selectivity; Heating / reflux;

...Expand

: 2724-58-5
16-methylheptadecanoic acid

: 473-98-3
betulin

A: 28-O-isostearylic acid ester of betulin

B: 3,28-O-isostearylic acid diester of betulin

Conditions

Conditions	Yield
toluene-4-sulfonic acid In toluene for 4.5h; Product distribution / selectivity; Heating / reflux;

...Expand

: 2724-58-5
16-methylheptadecanoic acid

: glycerol monoisostearate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 4-(dimethylamino)pyridine (DMAP); N,N'-dicyclohexyl-carbodiimide (DCC) / CCl4 2: hydrogen chloride (HCl) gas / 0.17 h / -75 °C View Scheme

: 2724-58-5
16-methylheptadecanoic acid

: C33H48N2O6

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: thionyl chloride / 60 °C 2: 1.) pyridine, 2.) N,N'-dicyclohexylcarbodiimide, N,N-dimethyl-4-aminopyridine / 1.) a) RT, 3 h, b) 60 deg C, 1 h, 2.) CH2Cl2, RT, 14 h View Scheme

: 2724-58-5
16-methylheptadecanoic acid

: 63785-24-0
24-methyl-pentacosan-1-ol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: methanol; sodium / Electrolysis.an Platin-Elektroden und Behandlung des Reaktionsprodukts mit wss.-aethanol.Kalilauge 2: lithium alanate View Scheme

: 112-72-1
1-Tetradecanol

: 2724-58-5
16-methylheptadecanoic acid

: 1073730-25-2
myristyl isostearate

Conditions

Conditions	Yield
ZrOCl2 hydrate In 1,3,5-trimethyl-benzene at 165℃; for 24h; Product distribution / selectivity;	34 %Chromat.

: 112-53-8
1-dodecyl alcohol

: 2724-58-5
16-methylheptadecanoic acid

: 1073730-23-0
C30H60O2

Conditions

Conditions	Yield
ZrOCl2 hydrate In 1,3,5-trimethyl-benzene at 165℃; for 24h; Product distribution / selectivity;	35 %Chromat.

: 112-92-5
1-octadecanol

: 2724-58-5
16-methylheptadecanoic acid

: 178997-50-7
C36H72O2

Conditions

Conditions	Yield
ZrOCl2 hydrate In 1,3,5-trimethyl-benzene at 165℃; for 24h; Product distribution / selectivity;	28 %Chromat.

: 36653-82-4
1-Hexadecanol

: 2724-58-5
16-methylheptadecanoic acid

: hexadecyl isostearate

Conditions

Conditions	Yield
ZrOCl2 hydrate In 1,3,5-trimethyl-benzene at 165℃; for 24h; Product distribution / selectivity;	31 %Chromat.
ZrOCl2 hydrate In tetralin at 207℃; for 24h; Product distribution / selectivity;	55 %Chromat.
In 1,3,5-trimethyl-benzene at 165℃; for 24h; Product distribution / selectivity;	73 %Chromat.

: 1120-06-5
decan-2-ol

: 2724-58-5
16-methylheptadecanoic acid

: 1073730-29-6
C28H56O2

Conditions

Conditions	Yield
aluminum chloride hexahydrate In 1,3,5-trimethyl-benzene at 162℃; for 24h; Product distribution / selectivity;	10.8 %Chromat.

: magnesium silicate

: 2724-58-5
16-methylheptadecanoic acid

Reaxys ID: 11384627: Reaxys ID: 11384627

Heptadecanoic acid,16-methyl- Specification

The Heptadecanoic acid,16-methyl-, with the CAS registry number 2724-58-5, is also known as Isooctadecanoic acid. Its EINECS number is 220-336-3. This chemical's molecular formula is C₁₈H₃₆O₂ and molecular weight is 284.48. What's more, its systematic name is 16-methylheptadecanoic acid.

Physical properties of Heptadecanoic acid,16-methyl- are: (1)ACD/LogP: 8.03; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.24; (4)ACD/LogD (pH 7.4): 5.44; (5)ACD/BCF (pH 5.5): 119777.13; (6)ACD/BCF (pH 7.4): 1921.53; (7)ACD/KOC (pH 5.5): 89208.37; (8)ACD/KOC (pH 7.4): 1431.13; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.454; (14)Molar Refractivity: 86.96 cm³; (15)Molar Volume: 320.6 cm³; (16)Polarizability: 34.47×10^-24cm³; (17)Surface Tension: 32.8 dyne/cm; (18)Density: 0.887 g/cm³; (19)Flash Point: 225.6 °C; (20)Enthalpy of Vaporization: 71.52 kJ/mol; (21)Boiling Point: 400.8 °C at 760 mmHg; (22)Vapour Pressure: 1.52E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCCCCCCCCCCCCCC(C)C
(2)InChI: InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)
(3)InChIKey: XDOFQFKRPWOURC-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	oral	> 32mL/kg (32mL/kg)		International Journal of Toxicology. Vol. 18

Product Name

ISOSTEARIC ACID

Synthetic route

Heptadecanoic acid,16-methyl- Specification

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