Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1902
- Core Entity Id
- 5301
- Source Entity Count
- 1
- Preferred Name
- 2-hexanal
- Name En
- Pubchem Id
- 11583
- Smiles Canonical
- CCCCC(=O)C
- Molecular Formula
- C6H12O
- Molecular Weight
- 100.1610
- Inchikey
- QQZOPKMRPOGIEB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3
- Isomeric Smiles
- CCCCC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.7656
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2- Hexanal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2- Hexanal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-hexanal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-hexanal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-HEXANONE
Role
alias
Source
HERB_v2
Preferred
No
Name
2-HEXANONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Oxohexane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Oxohexane
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hexanal
Role
alias
Source
TCMBank
Preferred
No
Name
591-78-6
Role
alias
Source
HERB_v2
Preferred
No
Name
591-78-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butyl methyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyl methyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexanone
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl N-butyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl N-butyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl butyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl butyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propylacetone
Role
alias
Source
HERB_v2
Preferred
No
Name
Propylacetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Butyl methyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Butyl methyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hexanone,9ci
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
2- Hexanal2-HEXANONE2-Oxohexane591-78-6Butyl methyl ketoneHexan-2-oneHexanoneMethyl N-butyl ketoneMethyl butyl ketonePropylacetonen-Butyl methyl ketone2-hexanone,9ci
Cross References
Trusted external identifiers retained for this final record.
Cas
591-78-6
Herb
HBIN005674HBIN005676
Npass
NPC280073
Tcmid
3896939834
Sym Map
SMIT20564
Tcm Id
86398638
Pub Chem
11583
Tcmbank
TCMBANKIN030668TCMBANKIN017094
Itcmdb Generated
ITX-INGREDIENT-BA6DBD969263
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3
Mol Wt
100.161
Smiles
CCCCC(=O)C
Mol Log P
1.7656
Version
v2
In Ch Ikey
QQZOPKMRPOGIEB-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.528
Num Hacceptors
1
Isomeric Smiles
CCCCC(=O)C
Canonical Smiles
CCCCC(=O)C
Herb Alias Names
2-HEXANONEHexan-2-one591-78-6HexanoneButyl methyl ketoneMethyl butyl ketone2-OxohexanePropylacetonen-Butyl methyl ketoneMethyl N-butyl ketone
Molecular Weight
100.16 g/mol
Molecular Formula
C6H12O
Molecular Formula
C6H12O
Num Rotatable Bonds
3