CAS No.2173-56-0,PENTYL VALERATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	2173-56-0
Name:	PENTYL VALERATE
Article Data:	83

Formula:	C₁₀H₂₀O₂
Molecular Weight:	172.268
Synonyms:	Valericacid, pentyl ester (6CI,7CI,8CI);1-Pentyl n-valerate;Amyl valerate;Amylvalerianate;NSC 76414;Pentyl pentanoate;n-Pentyl pentanoate;
EINECS:	218-528-7
Density:	0.874 g/cm³
Melting Point:	-78.8°C
Boiling Point:	206.8 °C at 760 mmHg
Flash Point:	76.5 °C
Safety:	23-24/25
PSA:	26.30000
LogP:	2.91000

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Specification

The Pentanoicacid, pentyl ester, with the CAS registry number 2173-56-0, is also known as n-Pentyl valerate. Its EINECS registry number is 218-528-7. This chemical's molecular formula is C₁₀H₂₀O₂ and molecular weight is 172.26. Its IUPAC name is called pentyl pentanoate. This chemical can be used as spice, solvents and intermediates in organic synthesis

Physical properties of Pentanoicacid, pentyl ester: (1)ACD/LogP: 3.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.9; (4)ACD/LogD (pH 7.4): 3.9; (5)ACD/BCF (pH 5.5): 538.64; (6)ACD/BCF (pH 7.4): 538.64; (7)ACD/KOC (pH 5.5): 3138.1; (8)ACD/KOC (pH 7.4): 3138.1; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Index of Refraction: 1.422; (13)Molar Refractivity: 50.15 cm³; (14)Molar Volume: 197 cm³; (15)Surface Tension: 28.3 dyne/cm; (16)Density: 0.874 g/cm³; (17)Flash Point: 76.5 °C; (18)Enthalpy of Vaporization: 44.3 kJ/mol; (19)Boiling Point: 206.8 °C at 760 mmHg; (20)Vapour Pressure: 0.233 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
You should not breathe its gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). Besides, you must avoid contacting it with your skin and eyes.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCOC(=O)CCCC
(2)InChI: InChI=1S/C10H20O2/c1-3-5-7-9-12-10(11)8-6-4-2/h3-9H2,1-2H3
(3)InChIKey: FGPPDYNPZTUNIU-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
guinea pig	LD50	oral	> 17260mg/kg (17260mg/kg)	SKIN AND APPENDAGES (SKIN): HAIR: OTHER	Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.
rat	LD50	oral	> 35420mg/kg (35420mg/kg)		Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.