Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7783
- Core Entity Id
- 11827
- Source Entity Count
- 1
- Preferred Name
- 6-methylheptan-2-one
- Name En
- Pubchem Id
- 13572
- Smiles Canonical
- CC(C)CCCC(=O)C
- Molecular Formula
- C8H16O
- Molecular Weight
- 128.2150
- Inchikey
- DPLGXGDPPMLJHN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h7H,4-6H2,1-3H3
- Isomeric Smiles
- CC(C)CCCC(=O)C
- Cas Id
- 928-68-7
- Ob Score
- 39.9880
- Mol Logp
- 2.4017
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-Methylheptan-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-Methylheptan-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-methylheptan-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-methylheptan-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-Heptanone, 6-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Heptanone, 6-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Heptanone, 6-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Isooctanone
Role
alias
Source
TCMBank
Preferred
No
Name
2-Isooctanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Isooctanone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-6-heptanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-6-heptanone
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-6-heptanone
Role
alias
Source
HERB_v2
Preferred
No
Name
5697AC
Role
alias
Source
TCMBank
Preferred
No
Name
6-METHYL-2-HEPTANONE
Role
alias
Source
HERB_v2
Preferred
No
Name
6-METHYL-2-HEPTANONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-METHYLHEPTANONE
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methyl-2-heptanone
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methyl-2-heptanone, AldrichCPR
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methylheptan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-methyl-heptan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-methyl-heptan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
928-68-7
Role
alias
Source
HERB_v2
Preferred
No
Name
928-68-7
Role
alias
Source
TCMBank
Preferred
No
Name
928-68-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AB1008387
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L220C
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-209ri4
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-29215
Role
alias
Source
TCMBank
Preferred
No
Name
AK116690
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS009157571
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-39914
Role
alias
Source
TCMBank
Preferred
No
Name
CTK3I7994
Role
alias
Source
TCMBank
Preferred
No
Name
DPLGXGDPPMLJHN-UHFFFAOYSA-
Role
alias
Source
TCMBank
Preferred
No
Name
DPLGXGDPPMLJHN-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID7061302
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 213-179-7
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0621212
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H16O/c1-7(2)5-4-6-8(3)9/h7H,4-6H2,1-3H3
Role
alias
Source
TCMBank
Preferred
No
Name
KB-249181
Role
alias
Source
TCMBank
Preferred
No
Name
KS-000016K6
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA12000041
Role
alias
Source
TCMBank
Preferred
No
Name
M0700
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-7256575819
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00026527
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00026527
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00026527
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 4-methylpentyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl isohexyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl isohexyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl isohexyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
MolPort-003-913-787
Role
alias
Source
TCMBank
Preferred
No
Name
N203Q7UI56
Role
alias
Source
HERB_v2
Preferred
No
Name
N203Q7UI56
Role
alias
Source
TCMBank
Preferred
No
Name
N203Q7UI56
Role
alias
Source
itcmdb_public
Preferred
No
Name
NE19956
Role
alias
Source
TCMBank
Preferred
No
Name
NSC39665
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL130602
Role
alias
Source
TCMBank
Preferred
No
Name
TR-033116
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-N203Q7UI56
Role
alias
Source
TCMBank
Preferred
No
Name
W-109100
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1671497
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Heptanone, 6-methyl-2-Isooctanone2-Methyl-6-heptanone5697AC6-METHYL-2-HEPTANONE6-METHYLHEPTANONE6-Methyl-2-heptanone, AldrichCPR6-methyl-heptan-2-one928-68-7AB1008387AC1L220CACMC-209ri4AJ-29215AK116690AKOS009157571ANW-39914CTK3I7994DPLGXGDPPMLJHN-UHFFFAOYSA-DPLGXGDPPMLJHN-UHFFFAOYSA-NDTXSID7061302EINECS 213-179-7FT-0621212InChI=1/C8H16O/c1-7(2)5-4-6-8(3)9/h7H,4-6H2,1-3H3KB-249181KS-000016K6LMFA12000041M0700MCULE-7256575819MFCD00026527Methyl 4-methylpentyl ketoneMethyl isohexyl ketoneMolPort-003-913-787N203Q7UI56NE19956NSC39665SCHEMBL130602TR-033116UNII-N203Q7UI56W-109100ZINC1671497
Cross References
Trusted external identifiers retained for this final record.
Cas
928-68-7
Herb
HBIN005663HBIN012544HBIN012568
Npass
NPC243579
Tcmid
2370140520
Tcmsp
MOL002838
Sym Map
SMIT05012SMIT18415
Tcm Id
7535
Pub Chem
13572
Tcmbank
TCMBANKIN059248
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h7H,4-6H2,1-3H3
Mol Wt
128.215
Cas Id
928-68-7
Smiles
CC(C)CCCC(=O)C
Mol Log P
2.401700000000001
Version
v1,v2
In Ch Ikey
DPLGXGDPPMLJHN-UHFFFAOYSA-N
Ob Score
39.98839.98802939.98802915
Suppress
0
Num Hdonors
0
Drug Likeness
0.568
Num Hacceptors
1
Isomeric Smiles
CC(C)CCCC(=O)C
Molecule Weight
128.24
Canonical Smiles
CC(C)CCCC(=O)C
Herb Alias Names
6-METHYL-2-HEPTANONE928-68-72-Heptanone, 6-methyl-2-Isooctanone2-Methyl-6-heptanone6-methyl-heptan-2-oneMethyl isohexyl ketoneMFCD00026527N203Q7UI56
Molecular Weight
128.21 g/mol
Molecular Formula
C8H16O
Molecular Formula
C8H16O
Num Rotatable Bonds
4