Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 4Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2226
- Core Entity Id
- 5663
- Source Entity Count
- 1
- Preferred Name
- 2-methylheptan-4-one
- Name En
- Pubchem Id
- 69378
- Smiles Canonical
- CCCC(=O)CC(C)C
- Molecular Formula
- C8H16O
- Molecular Weight
- 128.2150
- Inchikey
- AKRJXOYALOGLHQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H16O/c1-4-5-8(9)6-7(2)3/h7H,4-6H2,1-3H3
- Isomeric Smiles
- CCCC(=O)CC(C)C
- Cas Id
- 626-33-5
- Ob Score
- 56.5627
- 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
2-Methylheptan-4-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Methylheptan-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methylheptan-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methylheptan-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-Methyl-4-heptanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-4-heptanone
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Heptanone, 2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Heptanone, 2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
626-33-5
Role
alias
Source
HERB_v2
Preferred
No
Name
626-33-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
9EPS3PVK5G
Role
alias
Source
itcmdb_public
Preferred
No
Name
9EPS3PVK5G
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-28138
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-28138
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID4060816
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID4060816
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 210-943-1
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 210-943-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
ISOBUTYL n-PROPYL KETONE
Role
alias
Source
HERB_v2
Preferred
No
Name
ISOBUTYL n-PROPYL KETONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isobutyl propyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Isobutyl propyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Methyl-4-heptanone4-Heptanone, 2-methyl-626-33-59EPS3PVK5GAI3-28138DTXSID4060816EINECS 210-943-1ISOBUTYL n-PROPYL KETONEIsobutyl propyl ketone
Cross References
Trusted external identifiers retained for this final record.
Cas
626-33-5
Herb
HBIN006061HBIN010415
Npass
NPC213369
Tcmid
40630
Tcmsp
MOL010715
Sym Map
SMIT11719
Pub Chem
69378
Tcmbank
TCMBANKIN060766
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H16O/c1-4-5-8(9)6-7(2)3/h7H,4-6H2,1-3H3
Mol Wt
128.215
Cas Id
626-33-5
Smiles
CCCC(=O)CC(C)C
Mol Log P
2.401700000000001
Version
v1,v2
In Ch Ikey
AKRJXOYALOGLHQ-UHFFFAOYSA-N
Ob Score
56.5626827956.56268356.563
Suppress
0
Num Hdonors
0
Drug Likeness
0.568
Num Hacceptors
1
Isomeric Smiles
CCCC(=O)CC(C)C
Molecule Weight
128.24
Canonical Smiles
CCCC(=O)CC(C)C
Herb Alias Names
2-Methyl-4-heptanone626-33-54-Heptanone, 2-methyl-Isobutyl propyl ketone9EPS3PVK5GISOBUTYL n-PROPYL KETONEEINECS 210-943-1AI3-28138DTXSID4060816
Molecular Weight
128.21 g/mol
Molecular Formula
C8H16O
Molecular Formula
C8H16O
Num Rotatable Bonds
4