Name: (Tetrahydro-pyran-2-yl)acetic acid
SKU: 13103-40-7

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Basic Information

Molecular Structure:
CAS No.:	13103-40-7
Name:	(Tetrahydro-pyran-2-yl)acetic acid
Article Data:	18

Formula:	C₇H₁₂O₃
Molecular Weight:	144.17
Synonyms:	Pyran-2-aceticacid, tetrahydro- (6CI,7CI);(?à)-Tetrahydropyran-2-ylacetic acid;2-Tetrahydropyranacetic acid;
Density:	1.111g/cm³
Melting Point:	55-57 °C
Boiling Point:	285.1 °C at 760 mmHg
Flash Point:	119.2 °C
PSA:	46.53000
LogP:	1.03020

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Specification

The 2H-Pyran-2-acetic acid,tetrahydro-, with CAS registry number 13103-40-7, has the systematic name of tetrahydro-2H-pyran-2-ylacetic acid. Besides this, it is also called (Tetrahydro-pyran-2-yl)acetic acid. Its molecular weight is 144.1684. And the chemical formula of this chemical is C₇H₁₂O₃.

Physical properties of 2H-Pyran-2-acetic acid,tetrahydro-: (1)ACD/LogP: 0.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.87; (4)ACD/LogD (pH 7.4): -2.66; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.41; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.46; (14)Molar Refractivity: 35.55 cm³; (15)Molar Volume: 129.6 cm³; (16)Polarizability: 14.09×10^-24cm³; (17)Surface Tension: 42.2 dyne/cm; (18)Density: 1.111 g/cm³; (19)Flash Point: 119.2 °C; (20)Enthalpy of Vaporization: 57.67 kJ/mol; (21)Boiling Point: 285.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000739 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CC1OCCCC1
(2)InChI: InChI=1/C7H12O3/c8-7(9)5-6-3-1-2-4-10-6/h6H,1-5H2,(H,8,9)
(3)InChIKey: WRJWKHJGSNPGND-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C7H12O3/c8-7(9)5-6-3-1-2-4-10-6/h6H,1-5H2,(H,8,9)
(5)Std. InChIKey: WRJWKHJGSNPGND-UHFFFAOYSA-N