1-Heptanol - CAS 111-70-6

Technical Data

IUPAC Name:	heptan-1-ol
Description:	1-Heptanol have also been used in the fragrance industry due to its pleasant smell.
Molecular Weight:	116.20
Molecular Formula:	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:	176 °C
Melting Point:	-35°C
Flash Point:	73°C
Purity:	99 %
Density:	0.822 g/cm³
Appearance:	Watery colorless liquid with a weak alcohol odor. floats on water.
Storage:	Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Decomposition:	When heated to decomposition it emits acrid smoke and fumes
MDL:	MFCD00002986
LogP:	1.94910
Refractive Index:	1.423-1.425
Stability:	Stable. Flammable. Incompatible with strong acids, strong oxidizing agents.
Vapor Pressure:	0.21 [mmHg]

GHS Hazard Statement:	H319 (94%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement:	P264, P280, P305+P351+P338, and P337+P313
Signal Word:	Warning

Publication Number	Title	Priority Date
US-11045793-B1	Controlled on-pot design of mixed copper/zinc oxides supported aluminum oxide as an efficient catalyst for conversion of syngas to heavy liquid hydrocarbons and alcohols under ambient conditions feasible for the Fischer-Tropsch synthesis	20200724
US-2021189379-A1	Methods and systems and related compositions for mixtures separation with a solid matrix	20191223
US-2021188800-A1	Lanthionine c-like protein 2 ligands, cells prepared therewith, and therapies using same	20191220
WO-2021122055-A1	Conductive nanocomposites which can be functionalized	20191220
WO-2021122608-A1	Low-molecular gelling agent as fragrant substance dispensing system	20191220

PMID	Publication Date	Title	Journal
21623902	20121001	QRS widening and QT prolongation under bupropion: a unique cardiac electrophysiological profile	Fundamental & clinical pharmacology
23113299	20121001	Metric similarity of dynamic commutation processes in situ and in vitro	Bulletin of experimental biology and medicine
22648522	20120901	Stem cell-based delivery of Hypoxamir-210 to the infarcted heart: implications on stem cell survival and preservation of infarcted heart function	Journal of molecular medicine (Berlin, Germany)
22257182	20120621	Iodine emission in the presence of humic substances at the water's surface	The journal of physical chemistry. A
22316013	20120621	Studies of the gas phase reactions of linalool, 6-methyl-5-hepten-2-ol and 3-methyl-1-penten-3-ol with O3 and OH radicals	The journal of physical chemistry. A

Complexity:	35.4
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	116.120115130
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	116.120115130
Rotatable Bond Count:	5
Topological Polar Surface Area:	20.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7