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1-Heptanol purum

Catalog Number
ACM111706
Product Name
1-Heptanol purum
Structure
CAS
111-70-6
Category
Solubility Enhancing Reagents
Description
Watery colorless liquid with a weak alcohol odor. Floats on water. (USCG, 1999);Liquid;Liquid;COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.;colourless liquid/citrus odour
IUPAC Name
heptan-1-ol
Molecular Weight
116.2g/mol
Molecular Formula
C7H16O;CH3(CH2)6OH;C7H16O
Canonical SMILES
CCCCCCCO
InChI
InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
InChI Key
BBMCTIGTTCKYKF-UHFFFAOYSA-N
Boiling Point
349 °F at 760 mm Hg (USCG, 1999);176.4 °C;175.8 °C at 760 mm Hg;175 °C
Melting Point
-29 °F (USCG, 1999);-34.0 °C;Fp -34.1 °;-34.6 °C;-34.1°C;-34 °C
Flash Point
170 °F (USCG, 1999);71 °C;70 °C c.c.
Purity
99%
Density
0.822 at 68 °F (USCG, 1999);d204 0.82;0.8219 at 20 °C/4 °C;0.82 g/cm³;Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.01;0.820-1.824
Solubility
0.01 M;1.67 mg/mL at 25 °C;Miscible with alcohol, ether;1.0 g/L of water at 18 °C; 2.85 g/L of water at 100 °C; 5.15 g/L of water at 130 °C;In water, 1,670 mg/L at 25 °C;1740 ppm (wt) at 25 °C;Slightly soluble in carbon tetrachloride; soluble in ethanol, ether;1.67 mg/mL at 25 °C;Solubility in water, g/100ml at 20 °C: 0.1;slightly soluble in water; miscible with alcohol, ether, most fixed oils;1 ml in 2 ml 60% alcohol (in ethanol)
Color/Form
Colorless liquid
Complexity
35.4
Covalently-Bonded Unit Count
1
EC Number
203-897-9;258-615-7
Exact Mass
116.120115g/mol
Formal Charge
0
Hazard Statements
H226-H315-H319-H335
Heat of Vaporization
66.81 kJ/mol at 25 °C
Heavy Atom Count
8
ICSC Number
1082
Log P
2.62 (LogP);2.62;Log Kow = 2.62;2.62;2.62
MeSH Entry Terms
1 Heptanol;1-Heptanol;Alcohol, Heptyl;Heptanol;Heptyl Alcohol;n Heptanol;n-Heptanol
Monoisotopic Mass
116.120115g/mol
NSC Number
3703
Odor
Fragrant;FAINT, AROMATIC, FATTY
Other Experimental
Water solutions are colloidal;BP: 155.6 °C at 400 mm Hg; 136.6 °C at 200 mm Hg; 119.5 °C at 100 mm Hg; ... 85.8 °C at 20 mm Hg; 74.7 °C at 10 mm Hg; 64.3 °C at 5 mm Hg; 42.4deg C at 1.0 mm Hg;Henry's Law constant = 1.88X10-5 atm-cu m/mol at 25 °C;Hydroxyl radical reaction rate constant = 1.37X10-11 cu cm/molec-sec at 25 °C
Refractive Index
n20D 1.4241;Index of refraction: 1.4249 at 20 degC/D;1.423-1.427
Rotatable Bond Count
5
RTECS Number
MK0350000
UNII
8JQ5607IO5
UN Number
2810;2810
Vapor Density
Relative vapor density (air = 1): 4.01
Vapor Pressure
0.22 mmHg;0.2163 mm Hg at 25 °C;Vapor pressure, Pa at 20 °C: 15
Viscosity
7.4 centapoise at 20 °C
XLogP3
2.7
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