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109363

Sigma-Aldrich

3-Heptanol

99%

Synonym(s):

Butyl ethyl carbinol

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About This Item

Linear Formula:
CH3(CH2)3CH(OH)CH2CH3
CAS Number:
589-82-2
Molecular Weight:
116.20
Beilstein:
1719067
EC Number:
209-661-1
MDL number:
MFCD00004586
UNSPSC Code:
12352100
eCl@ss:
39020218
PubChem Substance ID:
24846909
NACRES:
NA.22
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Quality Level

100

Assay

99%

refractive index

n20/D 1.421 (lit.)

bp

66 °C/20 mmHg (lit.)

density

0.821 g/mL at 20 °C
0.818 g/mL at 25 °C (lit.)

SMILES string

CCCCC(O)CC

InChI

1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3

InChI key

RZKSECIXORKHQS-UHFFFAOYSA-N

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General description

3-Heptanol is the main biotransformation product of n-heptane[1].

Application

3-Heptanol can be used:
  • As a solvent to form microenvironments around single-walled carbon nanotubes.[2]
  • To prepare substituted pyrimidine derivatives as C1 domain-targeted isophthalate analogs to study their binding affinities towards PKCα isoform.[3]
  • As a building block to synthesize 4-(3-adamantan-1-yl-ureido)-butyric acid and cyclohexanecarboxylic acid derivatives as sEH inhibitors.[4]

Pictograms

FlameExclamation mark
GHS02,GHS07

Signal Word

Warning

Hazard Statements

H226,H302

Precautionary Statements

P210 - P301 + P312 + P330

Hazard Classifications

Acute Tox. 4 Oral - Flam. Liq. 3

Storage Class Code

3 - Flammable liquids

WGK

WGK 3

Flash Point(F)

140.0 °F - closed cup

Flash Point(C)

60 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

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Certificates of Analysis (COA)

Lot/Batch Number
0000366929
0000351054
0000323582
0000366929
0000351054

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Solvatochromic shifts of single-walled carbon nanotubes in nonpolar microenvironments
Silvera-Batista CA, et al.
Physical Chemistry Chemical Physics, 12(26), 6990-6998 (2010)
L Perbellini et al.
Archives of toxicology, 58(4), 229-234 (1986-04-01)
Numerous n-heptane metabolites have been identified and quantified by gas chromatography and mass spectrometry in some tissues and in the urine of Sprague Dawley rats exposed for 6 h to 1800 ppm n-heptane. 2-Heptanol and 3-heptanol were the main biotransformation
Scaffold hopping from (5-hydroxymethyl) isophthalates to multisubstituted pyrimidines diminishes binding affinity to the C1 domain of protein kinase C
Provenzani R, et al.
Testing, 13(4), e0195668-e0195668 (2018)
Carlos A Silvera-Batista et al.
Physical chemistry chemical physics : PCCP, 12(26), 6990-6998 (2010-05-14)
Single-walled carbon nanotubes (SWNTs) are encapsulated with microenvironments of nonpolar solvent, providing a new method to measure the photophysical properties of nanotubes in environments with known properties. Photoluminescence (PL) and absorbance spectra of SWNTs show solvatochromic shifts in 16 nonpolar
Biologically active ester derivatives as potent inhibitors of the soluble epoxide hydrolase
Kim I-H, et al.
Bioorganic & medicinal chemistry letters, 22(18), 5889-5892 (2012)
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