CAS No.27593-23-3,6-Pentyl-2H-pyran-2-one Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	27593-23-3
Name:	6-Pentyl-2H-pyran-2-one
Article Data:	11

Formula:	C₁₀H₁₄O₂
Molecular Weight:	166.22
Synonyms:	6-(1-Pentyl)-2H-pyran-2-one;6-Pentyl-2-pyrone;6-Pentyl-2H-pyran-2-one;6-Pentyl-a-pyrone;6-n-Pentyl-2H-pyran-2-one;6-n-Pentyl-a-pyrone;
EINECS:	248-552-3
Density:	1.003 g/cm³
Melting Point:	>230 °C
Boiling Point:	287.6 °C at 760 mmHg
Flash Point:	116.1 °C
Solubility:	insoluble in water
Appearance:	dairy aroma liquid
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36-37/39
PSA:	30.21000
LogP:	2.37250

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Specification

The IUPAC name of 6-Pentyl-2H-pyran-2-one is 6-Pentylpyran-2-one. With the CAS registry number 27593-23-3, it is also named as 2H-Pyran-2-one, 6-pentyl-. The product's category is industrial / fine chemicals. Its molecular formula is C₁₀H₁₄O₂, and molecular weight is 166.22. Moreover, it is dairy aroma liquid, which is soluble in grease and insoluble in water. The chemical is used as flavorant.

The other characteristics of this product can be summarized as: (1)EINECS: 248-552-3; (2)FEMA: 3696; (3)ACD/LogP: 2.51; (4)# of Rule of 5 Violations: 0; (5)ACD/LogD (pH 5.5): 2.51; (6)ACD/LogD (pH 7.4): 2.51; (7)ACD/BCF (pH 5.5): 47.68; (8)ACD/BCF (pH 7.4): 47.68; (9)ACD/KOC (pH 5.5): 553.33; (10)ACD/KOC (pH 7.4): 553.33; (11)H bond acceptors: 2; (12)H bond donors: 0; (13)Freely Rotating Bonds: 4; (14)Polar Surface Area: 26.3 Å²; (15)Index of Refraction: 1.481; (16)Molar Refractivity: 47.22 cm³; (17)Molar Volume: 165.6 cm³; (18)Polarizability: 18.72×10^-24cm³; (19)Surface Tension: 33.2 dyne/cm; (20)Density: 1.003 g/cm³; (21)Flash Point: 116.1 °C; (22)Melting Point: >230 °C; (23)Enthalpy of Vaporization: 52.68 kJ/mol; (24)Boiling Point: 287.6 °C at 760 mmHg; (25)Vapour Pressure: 0.00246 mmHg at 25 °C.

Preparation of 6-Pentyl-2H-pyran-2-one: this chemical can be prepared by 5-Butyl-6-trimethylsilanyl-pyran-2-one.

This reaction needs Tetrabutylammonium fluoride and Tetrahydrofuran at temperature of 0 °C. The reaction time is 1 hour. The yield is 90 %.

When you are using this chemical, please be cautious about it as the following: 6-Pentyl-2H-pyran-2-one is irritating to eyes, respiratory system and skin. So when you use it, please wear suitable protective clothing, gloves and eye/face protection. In addition, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C\1O\C(=C/C=C/1)CCCCC
(2)InChI:InChI=1/C10H14O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,7-8H,2-4,6H2,1H3
(3)InChIKey:MAUFTTLGOUBZNA-UHFFFAOYAY
(4)Std. InChI:InChI=1S/C10H14O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,7-8H,2-4,6H2,1H3
(5)Std. InChIKey:MAUFTTLGOUBZNA-UHFFFAOYSA-N