2-Butyl-2-ethyl-1,3-propanediol

Product Information

Molecular Formula:
C9H20O2
Molecular Weight:
160.25
Description
2-Butyl-2-ethyl-1,3-propanediol (CAS# 115-84-4) is a compound used as a biocidal substance for prevention of bacterial or fungal growth in medical, cosmetic, cleaning, and food products.
Synonyms
2-butyl-2-ethylpropane-1,3-diol
IUPAC Name
2-butyl-2-ethylpropane-1,3-diol
Canonical SMILES
CCCCC(CC)(CO)CO
InChI
InChI=1S/C9H20O2/c1-3-5-6-9(4-2,7-10)8-11/h10-11H,3-8H2,1-2H3
InChI Key
DSKYSDCYIODJPC-UHFFFAOYSA-N
Boiling Point
178 ℃ / 50 mmHg
Melting Point
43 ℃
Flash Point
137°C
Purity
99 %
Density
0.93 g/cm3
Solubility
water, 1042 mg/L @ 25 °C (est)
Appearance
White to almost white powder to crystal
Storage
Sealed in dry, Room Temperature
Refractive Index
1.455
LogP
1.55760

Safety Information

Hazards
H319
Precautionary Statement
P264, P280, P305+P351+P338, and P337+P313
Signal Word
Warning

Computed Properties

XLogP3
1.8
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
6
Exact Mass
160.146329876 g/mol
Monoisotopic Mass
160.146329876 g/mol
Topological Polar Surface Area
40.5Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
87.6
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

Publication Number Title Priority Date
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CN-114106670-A Electromagnetic shielding powder coating and preparation method thereof 2021-12-23
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JP-2022027992-A Wiring board and its manufacturing method 2021-12-20
CN-114058008-A Process for preparing semi-aromatic polyamides end-capped with monocarboxylic acids, semi-aromatic polyamides and molding compositions 2021-12-13
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CN-114133538-A Special polyester resin for anti-sticking hanger powder coating and preparation method thereof 2021-12-13
CN-114133559-A Process for preparing semiaromatic polyamides with reduced salt formation cycle, semiaromatic polyamides and moulding compositions 2021-12-13
CN-114133549-A Fully biodegradable branched aliphatic polycarbonate and preparation method and application thereof 2021-12-10
CN-114057956-A Water-reducing slump-retaining comprehensive polycarboxylic acid water reducer and preparation method thereof 2021-12-07

Literatures

PMID Publication Date Title Journal
12199599 2002-08-15 Characterization of polyesters prepared from three different phthalic acid isomers by CID-ESI-FT-ICR and PSD-MALDI-TOF mass spectrometry Analytical chemistry
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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