1-Heptanol purum

Catalog Number

ACM111706

Product Name

1-Heptanol purum

Structure

CAS

111-70-6

Category

Aryl

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.

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)

Autoignition Temperature

275 °C

Color/Form

Colorless liquid

Complexity

35.4

Covalently-Bonded Unit Count

1

Decomposition

When heated to decomposition it emits acrid smoke and fumes.

EC Number

203-897-9;258-615-7

Exact Mass

116.120115g/mol

Formal Charge

0

Hazard Statements

H226-H315-H319-H335

H-Bond Acceptor

1

H-Bond Donor

1

Heat of Vaporization

66.81 kJ/mol at 25 °C

Heavy Atom Count

8

ICSC Number

1082

LogP

2.62 (LogP);2.62;Log Kow = 2.62;2.62;2.62

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

RIDADR

NONH for all modes of transport

Rotatable Bond Count

5

RTECS Number

MK0350000

Symbol

GHS02

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

MSDS

COA

Spec Sheet