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Heptadecanoic acid,16-methyl-

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Name

Heptadecanoic acid,16-methyl-

EINECS 220-336-3
CAS No. 2724-58-5 Density 0.887 g/cm3
PSA 37.30000 LogP 6.18840
Solubility N/A 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 N/A Appearance solid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 2724-58-5 (ISOSTEARIC ACID) Hazard Symbols N/A
Synonyms

16-Methylheptadecanoicacid;Emersol 873;Isooctadecanoic acid;Isostearic acid;Prisorine 3509;

Article Data 10

Heptadecanoic acid,16-methyl- Synthetic route

41744-75-6

isostearyl Alcohol

2724-58-5

16-methylheptadecanoic acid

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With hydroxide; hydrazine
5-oxo-2-methyl-heptadecanoic acid (17)

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

2724-58-5

16-methylheptadecanoic acid

Conditions
ConditionsYield
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
ConditionsYield
With hydrogenchloride; amalgamated zinc; acetic acid
60274-60-4

1-chloro-5-iodopentane

2724-58-5

16-methylheptadecanoic acid

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

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

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