2-Ethyl-1-hexanol - CAS 104-76-7

Technical Data

IUPAC Name:	2-ethylhexan-1-ol
Description:	2-Ethyl-1-hexanol (CAS# 104-76-7) is a useful research chemical.
Molecular Weight:	130.23
Molecular Formula:	C8H18O
Canonical SMILES:	CCCCC(CC)CO
InChI:	InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3
InChI Key:	YIWUKEYIRIRTPP-UHFFFAOYSA-N
Boiling Point:	184 °C
Melting Point:	-76°C
Flash Point:	77°C
Purity:	98%
Density:	0.833 g/cm³
Solubility:	less than 1 mg/mL at 64° F (NTP, 1992);0.01 M;In water, 880 mg/L at 25 °C;Miscible with most organic solvents;Soluble in about 720 parts water, in many organic solvents;Solubility in water, g/100ml at 20 °C: 0.11 (poor)
Appearance:	Liquid
Storage:	Sealed in dry, Room Temperature
Decomposition:	When heated to decomp it emits acrid smoke and fumes
MDL:	MFCD00004746
LogP:	2.19510
Refractive Index:	1.43-1.433
Stability:	Stable. Combustible. Incompatible with strong oxidizing agents, strong acids.
Vapor Pressure:	0.2 mm Hg ( 20 °C)

GHS Hazard Statement:	H315 (90.22%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
33358762	20210301	The EyeIRR-IS assay: Development and evaluation of an in vitro assay to measure the eye irritation sub-categorization of liquid chemicals	Toxicology in vitro : an international journal published in association with BIBRA
32979392	20201115	The effects of aliphatic alcohols and related acid metabolites in zebrafish embryos - correlations with rat developmental toxicity and with effects in advanced life stages in fish	Toxicology and applied pharmacology
31445079	20191201	Neural crest related gene transcript regulation by valproic acid analogues in the cardiac embryonic stem cell test	Reproductive toxicology (Elmsford, N.Y.)
27545873	20170501	Alternative in vitro assays to assess the potency of sensory irritants-Is one TRP channel enough?	Neurotoxicology
22989014	20121003	Small molecules based on benzo[1,2-b:4,5-b']dithiophene unit for high-performance solution-processed organic solar cells	Journal of the American Chemical Society

Complexity:	52.5
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	130.135765193
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	130.135765193
Rotatable Bond Count:	5
Topological Polar Surface Area:	20.2 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1