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Pentyl valerate

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Name

Pentyl valerate

EINECS 218-528-7
CAS No. 2173-56-0 Density 0.874 g/cm3
PSA 26.30000 LogP 2.91000
Solubility N/A Melting Point -78.8°C
Formula C10H20O2 Boiling Point 206.8 °C at 760 mmHg
Molecular Weight 172.268 Flash Point 76.5 °C
Transport Information N/A Appearance N/A
Safety 23-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 2173-56-0 (PENTYL VALERATE) Hazard Symbols N/A
Synonyms

Valericacid, pentyl ester (6CI,7CI,8CI);1-Pentyl n-valerate;Amyl valerate;Amylvalerianate;NSC 76414;Pentyl pentanoate;n-Pentyl pentanoate;

Article Data 83

Pentyl valerate 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.

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