CAS 110-43-0|2-heptanone|heptan-2-one|heptan-2-one|Amyl methyl ketone|Methyl <i>n</i>-amyl ketone|Methyl pentyl ketone|2-Heptanone|Butyl acetone|2-庚酮|甲基戊基酮|2-Heptanone|MAK|n-Amyl methyl keton...

General Information

Structure

Molecular Formula

C₇H₁₄O

Molecular Mass

114.18546

Exact Mass

114.10446507

Charge

InChI

InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3

InChIKey

CATSNJVOTSVZJV-UHFFFAOYSA-N

Canonic Smiles

CCCCCC(=O)C

Isomeric Smiles

O=C(CCCCC)C

Calculated Properties

JChem

LogD (pH = 7.4)

2.14

LogD (pH = 5.5)

2.14

Log P

2.14

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

19.64

Polar Surface Area

17.07

Polarizability

14.30

Molar Refractivity

34.62

LOG S

-1.66

Data Source

Names and Identifiers

IUPAC Traditional name

2-heptanone

Synonyms

heptan-2-oneAmyl methyl ketone2-HeptanoneButyl acetoneMethyl n-amyl ketoneMethyl pentyl ketone2-庚酮甲基戊基酮2-HeptanoneMAKMethyl n-pentyl ketonen-Amyl methyl ketoneAMYL METHYL KETONEMethyl amyl ketonen-amyl methyl ketone2-HeptanoneMethyl n-amyl ketonen-pentyl methyl ketonemethyl pentyl ketonebutylacetoneHeptan-2-oneheptan-2-one

IUPAC name

heptan-2-one

Names and Identifiers

Registration numbers

MDL Number

MFCD00009513

CAS Number

110-43-0

PubChem SID

2490113124878242248475611620394272484529911533299

Flavis Number

EC Number

FEMA ID

Beilstein Number

Council of Europe Number

PubChem CID

Merck Index

Wikipedia Title

KEGG ID

CHEMBL

Unique Ingredient Identifier

Chemspider ID

CHEBI ID

KNApSAcK Database

BRENDA Database

1.1.1.714.1.2.471.1.1.2681.1.1.1834.1.2.101.4.1.B61.1.9.12.6.1.211.14.13.921.14.13.2263.7.1.71.1.2.91.4.3.121.1.1.B41.1.3.182.6.1.B161.1.1.1841.1.1.B31.1.1.21.1.1.11.1.1.2192.6.1.18

Protein Data Bank

3kfg

Rhea Database

RHEA:54836

PubMed Citation Links

160254601475914820416794227087412769891

Gmelin ID

305860

SABIO-RK Database

10747107611077414264

BKMS React Database

1259966737

MetaboLights Database

MTBLS2267MTBLS673MTBLS392MTBLS4366MTBLS1737MTBLS2406MTBLS1267MTBLS2633

LIPID MAPS Instance

LMFA12000004

UniProt Database

Q9V6A9P81913Q9W5G6Q9VVF3Q9V568Q9VHQ7Q9VT20

CompTox Database

DTXSID5021916

NMRShiftDB Database

30000764

BRENDA Ligand Database

6737125996

SureChEMBL Database

SCHEMBL29364

Patent number

EP1336609WO2005021515WO2005070931WO2005058820

BindingDB Database

50028842

Reaxys Registry

1699063

ACToR Database

29299-43-2110-43-0

Registration numbers

Properties

Safety Information

Harmful (Xn)

Pharmacology Properties

no known allergens

Properties

Related Proteins

PDB Bank

3KFG

Related Proteins

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

MP Biomedicals

02151241

1 ml = approx. 0.82 g

05203988

MP Biomedicals Rare Chemical collection

Wikipedia

2-Heptanone

Sigma Aldrich

123366

Features and Benefits
Ketone used in aldol condensations and the Wittig reaction.
Packaging
1 L in glass bottle

W254401

Packaging
1 kg in poly bottle
1 sample in glass bottle
8, 20 kg in poly drum

537683

Packaging
1, 4 L in glass bottle
100 mL in glass bottle
20 L in steel drum
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

ChEBI

CHEBI:5672

A dialkyl ketone with methyl and pentyl as the alkyl groups.

Molecule Details

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

IUPAC Traditional name

2-heptanone

Synonyms

IUPAC name

heptan-2-one

Registration numbers

MDL Number

MFCD00009513

CAS Number

110-43-0

PubChem SID

2490113124878242248475611620394272484529911533299

Flavis Number

EC Number

FEMA ID

Beilstein Number

Council of Europe Number

PubChem CID

Merck Index

Wikipedia Title

KEGG ID

CHEMBL

Unique Ingredient Identifier

Chemspider ID

CHEBI ID

KNApSAcK Database

BRENDA Database

1.1.1.714.1.2.471.1.1.2681.1.1.1834.1.2.101.4.1.B61.1.9.12.6.1.211.14.13.921.14.13.2263.7.1.71.1.2.91.4.3.121.1.1.B41.1.3.182.6.1.B161.1.1.1841.1.1.B31.1.1.21.1.1.11.1.1.2192.6.1.18

Protein Data Bank

3kfg

Rhea Database

RHEA:54836

PubMed Citation Links

160254601475914820416794227087412769891

Gmelin ID

305860

SABIO-RK Database

10747107611077414264

BKMS React Database

1259966737

MetaboLights Database

MTBLS2267MTBLS673MTBLS392MTBLS4366MTBLS1737MTBLS2406MTBLS1267MTBLS2633

LIPID MAPS Instance

LMFA12000004

UniProt Database

Q9V6A9P81913Q9W5G6Q9VVF3Q9V568Q9VHQ7Q9VT20

CompTox Database

DTXSID5021916

NMRShiftDB Database

30000764

BRENDA Ligand Database

6737125996

SureChEMBL Database

SCHEMBL29364

Patent number

EP1336609WO2005021515WO2005070931WO2005058820

BindingDB Database

Reaxys Registry

ACToR Database

Related Proteins

Molecule Details

1 ml = approx. 0.82 g

05203988

MP Biomedicals Rare Chemical collection

Wikipedia

2-Heptanone

Sigma Aldrich

123366

Features and Benefits
Ketone used in aldol condensations and the Wittig reaction.
Packaging
1 L in glass bottle

W254401

Packaging
1 kg in poly bottle
1 sample in glass bottle
8, 20 kg in poly drum

537683

Packaging
1, 4 L in glass bottle
100 mL in glass bottle
20 L in steel drum
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

ChEBI

CHEBI:5672

A dialkyl ketone with methyl and pentyl as the alkyl groups.

References

PubChem Literature

No Data Available

Click here to submit data

Bioactivity

PubChem BioAssay

Properties

Safety Information

Harmful (Xn)

Pharmacology Properties

no known allergens

Molecule

ID:74508