CAS No.1300-94-3,5-METHYL-2-N-PENTYLPHENOL Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1300-94-3
Name:	5-METHYL-2-N-PENTYLPHENOL

Formula:	C₁₂H₁₈O
Molecular Weight:	178.274
Synonyms:	Amylmetacresol;6-n-Amyl-m-cresol;m-Cresol,6-pentyl- (6CI,8CI);
EINECS:	215-094-0
Density:	0.955g/cm³
Melting Point:	24°C
Boiling Point:	273.2 °C at 760 mmHg
Flash Point:	125.3 °C
Hazard Symbols:	Xn
Risk Codes:	22
PSA:	20.23000
LogP:	3.43330

Synthetic route

1-<2-hydroxy-4-methyl-phenyl>-pentanone-(1): 1-<2-hydroxy-4-methyl-phenyl>-pentanone-(1)

: 1300-94-3
5-methyl-2-pentylphenol

Conditions

Conditions	Yield
With hydrogenchloride; amalgamated zinc

: 638-29-9
n-valeryl chloride

: 108-39-4
3-methyl-phenol

: 1300-94-3
5-methyl-2-pentylphenol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: 2 h / 35 - 80 °C 1.2: 7 h / 110 °C 2.1: hydrogen; citric acid / 5%-palladium/activated carbon / isopropyl alcohol / 16 h / 12.5 °C / 525.05 Torr View Scheme

: 2082-59-9
pentanoic anhydride

: 108-39-4
3-methyl-phenol

: 1300-94-3
5-methyl-2-pentylphenol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: 1.5 h / 35 - 80 °C 1.2: 7 h / 110 °C 2.1: hydrogen; citric acid / 5%-palladium/activated carbon / isopropyl alcohol / 16 h / 12.5 °C / 525.05 Torr View Scheme

: 173851-66-6
1-(2-hydroxy-4-methyl-phenyl)-pentan-1-one

: 1300-94-3
5-methyl-2-pentylphenol

Conditions

Conditions	Yield
With hydrogen; citric acid; 5%-palladium/activated carbon In isopropyl alcohol at 12.5℃; under 525.053 Torr; for 16h; Product distribution / selectivity;

: 1300-94-3
5-methyl-2-pentylphenol

: 69-72-7
salicylic acid

: salicylic acid-(5-methyl-2-pentyl-phenyl ester)

Conditions

Conditions	Yield
With toluene; trichlorophosphate

Raw Materials

173851-66-6

108-39-4

638-29-9

2082-59-9

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Specification

The Phenol,5-methyl-2-pentyl-, with CAS registry number 1300-94-3, has the systematic name of 5-methyl-2-pentylphenol. Besides this, it is also called 5-Methyl-2-N-pentylphenol. And the chemical formula of this chemical is C₁₂H₁₈O. What's more, its EINECS is 215-094-0.

Physical properties of Phenol,5-methyl-2-pentyl-: (1)ACD/LogP: 4.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.53; (4)ACD/LogD (pH 7.4): 4.53; (5)ACD/BCF (pH 5.5): 1625.2; (6)ACD/BCF (pH 7.4): 1624.06; (7)ACD/KOC (pH 5.5): 6917.73; (8)ACD/KOC (pH 7.4): 6912.86; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 9.23 Å²; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 56.4 cm³; (15)Molar Volume: 186.4 cm³; (16)Polarizability: 22.36×10^-24cm³; (17)Surface Tension: 35.7 dyne/cm; (18)Density: 0.955 g/cm³; (19)Flash Point: 125.3 °C; (20)Enthalpy of Vaporization: 53.21 kJ/mol; (21)Boiling Point: 273.2 °C at 760 mmHg; (22)Vapour Pressure: 0.00348 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc1cc(ccc1CCCCC)C
(2)InChI: InChI=1/C12H18O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h7-9,13H,3-6H2,1-2H3
(3)InChIKey: CKGWFZQGEQJZIL-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C12H18O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h7-9,13H,3-6H2,1-2H3
(5)Std. InChIKey: CKGWFZQGEQJZIL-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	oral	1500mg/kg (1500mg/kg)		Proceedings of the Society for Experimental Biology and Medicine. Vol. 32, Pg. 592, 1935.