3-Heptanol

Name: 3-Heptanol
Brand: ALDRICH
Price: 78.4 USD

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/REAXYS Number:

1719067

EC Number:

209-661-1

MDL number:

MFCD00004586

UNSPSC Code:

12352100

eCl@ss:

39020218

PubChem Substance ID:

24846909

NACRES:

NA.22

Key Documents

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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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Show Differences

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This Item	H6511	H3003	103128
Sigma-Aldrich 109363 3-Heptanol	Sigma-Aldrich H6511 3-Heptanone	Sigma-Aldrich H3003 2-Heptanol	Sigma-Aldrich 103128 2-Methyl-3-heptanone
assay 99%	assay 98%	assay 98%	assay 99%
Quality Level 100	Quality Level 100	Quality Level 100	Quality Level 100
density 0.821 g/mL at 20 °C, 0.818 g/mL at 25 °C (lit.)	density 0.818 g/mL at 25 °C (lit.)	density 0.817 g/mL at 25 °C (lit.)	density 0.816 g/mL at 25 °C (lit.)
refractive index n20/D 1.421 (lit.)	refractive index n20/D 1.408 (lit.)	refractive index n20/D 1.420 (lit.)	refractive index n20/D 1.411 (lit.)
bp 66 °C/20 mmHg (lit.)	bp 146-149 °C (lit.)	bp 160-162 °C (lit.)	bp 158-160 °C (lit.)

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

GHS02,GHS07

signalword

Warning

hcodes

H226,H302

pcodes

P210 - P301 + P312 + P330

Hazard Classifications

Acute Tox. 4 Oral - Flam. Liq. 3

Storage Class

3 - Flammable liquids

wgk_germany

WGK 3

flash_point_f

140.0 °F - closed cup

flash_point_c

60 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

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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)

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)

Identification of the n-heptane metabolites in rat and human urine.

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.

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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