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3085-35-6

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Basic Information
CAS No.: 3085-35-6
Name: butoxymethanol
Article Data: 2
Molecular Structure:
Molecular Structure of 3085-35-6 (butoxymethanol)
Formula: C5H12O2
Molecular Weight: 104.149
Synonyms: Methanol,butoxy- (7CI,8CI,9CI);Butyl alcohol hemiformal;Butyl hemiformal;Formit B;Formit NB;Methanol, butoxy-;
EINECS: 221-395-8
Density: 0.906 g/cm3
Boiling Point: 140.2 °C at 760 mmHg
Flash Point: 49.9 °C
Transport Information: UN 1993
PSA: 29.46000
LogP: 0.75290
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Specification

The Methanol, 1-butoxy-, with the CAS registry number 3085-35-6 and EINECS registry number 221-395-8, has the systematic name and IUPAC name of butoxymethanol. And the molecular formula of the chemical is C5H12O2.

The characteristics of Methanol, 1-butoxy- are as followings: (1)ACD/LogP: 0.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.72; (4)ACD/LogD (pH 7.4): 0.72; (5)ACD/BCF (pH 5.5): 2.06; (6)ACD/BCF (pH 7.4): 2.06; (7)ACD/KOC (pH 5.5): 58.48; (8)ACD/KOC (pH 7.4): 58.48; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.41; (14)Molar Refractivity: 28.49 cm3; (15)Molar Volume: 114.9 cm3; (16)Polarizability: 11.29×10-24cm3; (17)Surface Tension: 29.3 dyne/cm; (18)Density: 0.906 g/cm3; (19)Flash Point: 49.9 °C; (20)Enthalpy of Vaporization: 43.98 kJ/mol; (21)Boiling Point: 140.2 °C at 760 mmHg; (22)Vapour Pressure: 2.55 mmHg at 25°C.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OCOCCCC
(2)InChI: InChI=1/C5H12O2/c1-2-3-4-7-5-6/h6H,2-5H2,1H3
(3)InChIKey: CRHLZRRTZDFDAJ-UHFFFAOYAB