Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1704
- Core Entity Id
- 5083
- Source Entity Count
- 1
- Preferred Name
- 2-butylacrolein
- Name En
- Pubchem Id
- 70612
- Smiles Canonical
- CCCCC(=C)C=O
- Molecular Formula
- C7H12O
- Molecular Weight
- 112.1720
- Inchikey
- IWEWQGKFUYQGSN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H12O/c1-3-4-5-7(2)6-8/h6H,2-5H2,1H3
- Isomeric Smiles
- CCCCC(=C)C=O
- Cas Id
- Ob Score
- Mol Logp
- 1.9317
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-butylacrolein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-butylacrolein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-butylacrolein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1070-66-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
1070-66-2
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylenehexanal
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methylene-hexanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methylidenehexanal
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methylidenehexanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-n-Butylacrolein
Role
alias
Source
HERB_v2
Preferred
No
Name
2-n-Butylacrolein
Role
alias
Source
itcmdb_public
Preferred
No
Name
BF22JRQ925
Role
alias
Source
HERB_v2
Preferred
No
Name
BF22JRQ925
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 213-978-0
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 213-978-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexanal, 2-methylene-
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexanal, 2-methylene-
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-butylacrolein
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-butylacrolein
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1070-66-22-Methylenehexanal2-methylene-hexanal2-methylidenehexanal2-n-ButylacroleinBF22JRQ925EINECS 213-978-0Hexanal, 2-methylene-alpha-butylacrolein
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005429
Tcmid
35220
Pub Chem
70612
Tcmbank
TCMBANKIN036235
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C7H12O/c1-3-4-5-7(2)6-8/h6H,2-5H2,1H3
Mol Wt
112.172
Smiles
CCCCC(=C)C=O
Mol Log P
1.9317
In Ch Ikey
IWEWQGKFUYQGSN-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.401
Num Hacceptors
1
Isomeric Smiles
CCCCC(=C)C=O
Canonical Smiles
CCCCC(=C)C=O
Herb Alias Names
2-Methylenehexanal2-methylidenehexanal1070-66-2Hexanal, 2-methylene-2-n-Butylacrolein2-methylene-hexanalalpha-butylacroleinEINECS 213-978-0BF22JRQ925
Molecular Weight
112.17 g/mol
Molecular Formula
C7H12O
Molecular Formula
C7H12O
Num Rotatable Bonds
4