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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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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
Solvatochromic shifts of single-walled carbon nanotubes in nonpolar microenvironments
Silvera-Batista CA, et al.
Physical Chemistry Chemical Physics, 12(26), 6990-6998 (2010)
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)
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)
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
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