Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 3Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18677
- Core Entity Id
- 23937
- Source Entity Count
- 1
- Preferred Name
- Ethyl 2-methylbutyrate
- Name En
- Pubchem Id
- 24020
- Smiles Canonical
- CCC(C)C(=O)OCC
- Molecular Formula
- C7H14O2
- Molecular Weight
- 130.1870
- Inchikey
- HCRBXQFHJMCTLF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3
- Isomeric Smiles
- CCC(C)C(=O)OCC
- Cas Id
- Ob Score
- Mol Logp
- 1.5956
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ethyl 2-Methylbutyrate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ethyl 2-Methylbutyrate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ethyl 2-methylbutyrate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ethyl 2-methylbutyrate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ethyl-2-methyl butyrate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-Methylbutanoic acid ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylbutanoic acid ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
7452-79-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
7452-79-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanoic acid, 2-methyl-, ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, 2-methyl-, ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyric acid, 2-methyl-, ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butyric acid, 2-methyl-, ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
ETHYL 2-METHYLBUTANOATE
Role
alias
Source
HERB_v2
Preferred
No
Name
ETHYL 2-METHYLBUTANOATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl 2-methyl butyrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl 2-methylbutyrate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl alpha-methylbutyrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl alpha-methylbutyrate
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 2443
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 2443
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-L1T4AB29DS
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-L1T4AB29DS
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Ethyl-2-methyl butyrate2-Methylbutanoic acid ethyl ester7452-79-1Butanoic acid, 2-methyl-, ethyl esterButyric acid, 2-methyl-, ethyl esterETHYL 2-METHYLBUTANOATEEthyl 2-methyl butyrateEthyl alpha-methylbutyrateFEMA No. 2443UNII-L1T4AB29DS
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025855HBIN025856
Npass
NPC293894NPC61066
Tcmid
352443758938210
Sym Map
SMIT23852
Pub Chem
24020
Tcmbank
TCMBANKIN060646
Itcmdb Generated
ITX-INGREDIENT-3601391D3F10
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3
Mol Wt
130.187
Smiles
CCC(C)C(=O)OCC
Mol Log P
1.5956
Version
v2
In Ch Ikey
HCRBXQFHJMCTLF-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.542
Num Hacceptors
2
Isomeric Smiles
CCC(C)C(=O)OCC
Canonical Smiles
CCC(C)C(=O)OCC
Herb Alias Names
Ethyl 2-methylbutyrate7452-79-1ETHYL 2-METHYLBUTANOATEButanoic acid, 2-methyl-, ethyl esterEthyl 2-methyl butyrateButyric acid, 2-methyl-, ethyl esterEthyl alpha-methylbutyrate2-Methylbutanoic acid ethyl esterFEMA No. 2443UNII-L1T4AB29DS
Molecular Weight
130.18 g/mol
Molecular Formula
C7H14O2
Molecular Formula
C7H14O2
Num Rotatable Bonds
3