CAS No.2724-58-5,ISOSTEARIC ACID Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	2724-58-5
Name:	ISOSTEARIC ACID
Article Data:	10

Formula:	C₁₈H₃₆O₂
Molecular Weight:	284.483
Synonyms:	16-Methylheptadecanoicacid;Emersol 873;Isooctadecanoic acid;Isostearic acid;Prisorine 3509;
EINECS:	220-336-3
Density:	0.887 g/cm³
Melting Point:	67.8-68.5 °C
Boiling Point:	400.8 °C at 760 mmHg
Flash Point:	225.6 °C
Appearance:	solid
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

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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