Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1866
- Core Entity Id
- 5262
- Source Entity Count
- 1
- Preferred Name
- 2-ethylhexanal
- Name En
- Pubchem Id
- 31241
- Smiles Canonical
- CCCCC(CC)C=O
- Molecular Formula
- C8H16O
- Molecular Weight
- 128.2150
- Inchikey
- LGYNIFWIKSEESD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3
- Isomeric Smiles
- CCCCC(CC)C=O
- Cas Id
- 58712-00-8
- Ob Score
- Mol Logp
- 2.4017
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-ethylhexanal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-ethylhexanal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-ethylhexanal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
123-05-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
123-05-7
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Ethylcaproaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Ethylcaproaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Ethylhexaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Ethylhexaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Ethylhexylaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Ethylhexylaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
2-ethyl-hexanal
Role
alias
Source
TCMBank
Preferred
No
Name
3-Formylheptane
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Formylheptane
Role
alias
Source
HERB_v2
Preferred
No
Name
Butylethylacetaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Butylethylacetaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
ETHYLHEXALDEHYDE
Role
alias
Source
HERB_v2
Preferred
No
Name
ETHYLHEXALDEHYDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethylbutylacetaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethylbutylacetaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexanal, 2-ethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexanal, 2-ethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
123-05-72-Ethylcaproaldehyde2-Ethylhexaldehyde2-Ethylhexylaldehyde2-ethyl-hexanal3-FormylheptaneButylethylacetaldehydeETHYLHEXALDEHYDEEthylbutylacetaldehydeHexanal, 2-ethyl-
Cross References
Trusted external identifiers retained for this final record.
Cas
58712-00-8
Herb
HBIN005621
Npass
NPC218357
Tcmid
37591
Tcm Id
8654
Pub Chem
31241
Tcmbank
TCMBANKIN017883
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3
Mol Wt
128.215
Cas Id
58712-00-8
Smiles
CCCCC(CC)C=O
Mol Log P
2.401700000000001
In Ch Ikey
LGYNIFWIKSEESD-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.519
Num Hacceptors
1
Isomeric Smiles
CCCCC(CC)C=O
Canonical Smiles
CCCCC(CC)C=O
Herb Alias Names
123-05-7Hexanal, 2-ethyl-2-Ethylhexaldehyde3-Formylheptane2-Ethylcaproaldehyde2-EthylhexylaldehydeButylethylacetaldehydeEthylbutylacetaldehydeETHYLHEXALDEHYDE
Molecular Weight
128.21
Molecular Formula
C8H16O
Molecular Formula
C8H16O
Num Rotatable Bonds
5