Standard Compound Records

Database Entry: cq_05070

2D-Structure

3D-Structure

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Basic Information

Name:Heptan-2-one;2-Heptanone;Methyl n-amyl ketone
Synonyms:Heptan-2-one;2-Heptanone;Methyl n-amyl ketone;110-43-0;2-HEPTANONE;2-Heptanone (natural);4-01-00-03318 (Beilstein Handbook Reference);AI3-01230;Amyl methyl ketone;Amyl-methyl-cetone [French];BRN 1699063;Butylacetone;EINECS 203-767-1;FEMA No. 2544;FEMA Number 2544;HSDB 1122;Ketone C-7;Ketone, methyl pentyl;Methyl amyl ketone;Methyl n-pentyl ketone;Methyl pentyl ketone;Methyl-amyl-cetone [French];Methyl-n-amylketone;NSC 7313;Pentyl methyl ketone;UN1110;n-Amyl methyl ketone;n-Amyl methyl ketone [UN1110] [Flammable liquid];n-Pentyl methyl ketone;heptan-2-one
Molecular Weight:114.18546
Formula:C7H14O
CAS:110-43-0
Isomeric SMILES:CCCCCC(=O)C
Canonical SMILES:CCCCCC(=O)C
InChI:InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
Experimental Water Solubility:4300 mg/L [RIDDICK,JA ET AL. (1986)]
Predicted Water Solubility:2.28 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.98 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.92 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C08380
PubChem SID:151169
PubChem CID:8051
ChemIDplus:000110430
CHEBI:5672
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1181020,4,5,61114.1N_AN_A14.26
2C2201218,22,9,103322.4N_AN_A22.75
3C2221420,21,13,144431.3N_AN_A31.68
4C2211322,19,11,125522.9N_AN_A23.64
5C2191121,16,7,86644.8N_AN_A43.73
6C416819,15,1777207.5N_AN_A208.49
7O1571688N_AN_AN_AN_A
8C117916,1,2,32230.9N_AN_A29.89
9H4218N_AN_A0.96N_AN_AN_A
10H5218N_AN_A0.96N_AN_AN_A
11H6218N_AN_A0.96N_AN_AN_A
12H9420N_AN_A1.33N_AN_AN_A
13H10420N_AN_A1.33N_AN_AN_A
14H13622N_AN_A1.29N_AN_AN_A
15H14622N_AN_A1.29N_AN_AN_A
16H11521N_AN_A1.57N_AN_AN_A
17H12521N_AN_A1.57N_AN_AN_A
18H7319N_AN_A2.45N_AN_AN_A
19H8319N_AN_A2.45N_AN_AN_A
20H1117N_AN_A2.09N_AN_AN_A
21H2117N_AN_A2.09N_AN_AN_A
22H3117N_AN_A2.09N_AN_AN_A

Mass Spectra related

C12N14 Mass data:114.104465072
C13N14 Mass data:121.127948936
C12N15 Mass data:114.104465072
C13N15 Mass data:121.127948936

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: