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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2200
- Core Entity Id
- 5633
- Source Entity Count
- 1
- Preferred Name
- 2-methyl butanal
- Name En
- Pubchem Id
- 7284
- Smiles Canonical
- CCC(C)C=O
- Molecular Formula
- C5H10O
- Molecular Weight
- 86.1340
- Inchikey
- BYGQBDHUGHBGMD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3
- Isomeric Smiles
- CCC(C)C=O
- Cas Id
- Ob Score
- Mol Logp
- 1.2314
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Methyl Butanal
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Methyl Butanal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-methyl butanal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methyl butanal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methyl butanal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methylbutanal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Ethylpropanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Ethylpropanal
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Formylbutane
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Formylbutane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-METHYLBUTANAL
Role
alias
Source
HERB_v2
Preferred
No
Name
2-METHYLBUTANAL
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-1-butanal
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-1-butanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methylbutyraldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylbutyraldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methylbutyric aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylbutyric aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methyl-butanal
Role
alias
Source
TCMBank
Preferred
No
Name
96-17-3
Role
alias
Source
HERB_v2
Preferred
No
Name
96-17-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanal, 2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanal, 2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butyraldehyde, 2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyraldehyde, 2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylethylacetaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylethylacetaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Zinc00901303
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
ZINC00901303
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2-methylbutanal
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-methylbutyraldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-methylbutyric aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2-methylbutanal
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-methylbutyraldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-methylbutyric aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-alpha-methylbutyric aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
1730-97-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
S-2-METHYLBUTANAL
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-methylbutanal2-Ethylpropanal2-Formylbutane2-Methyl-1-butanal2-Methylbutyraldehyde2-Methylbutyric aldehyde2-methyl-butanal96-17-3Butanal, 2-methyl-Butyraldehyde, 2-methyl-MethylethylacetaldehydeZinc00901303(2S)-2-methylbutanal(2S)-2-methylbutyraldehyde(2S)-2-methylbutyric aldehyde(S)-2-methylbutanal(S)-2-methylbutyraldehyde(S)-2-methylbutyric aldehyde(S)-alpha-methylbutyric aldehyde1730-97-8InChI=1/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2HS-2-METHYLBUTANAL
Cross References
Trusted external identifiers retained for this final record.
Cas
96-17-3
Herb
HBIN006029HBIN048928
Npass
NPC304927NPC276449
Tcmid
238953356937203
Tcmsp
MOL008672
Sym Map
SMIT18459SMIT09914
Tcm Id
8590
Pub Chem
72846971249
Tcmbank
TCMBANKIN019106TCMBANKIN022544
Etcm Ingredient
2-methylbutanal
Itcmdb Generated
ITX-INGREDIENT-CC194187B5A9
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3
Mol Wt
86.13399999999999
Smiles
CCC(C)C=O
Mol Log P
1.2314
Version
v1,v2
In Ch Ikey
BYGQBDHUGHBGMD-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.462
Num Hacceptors
1
Isomeric Smiles
CCC(C)C=O
Molecule Weight
86.15
Canonical Smiles
CCC(C)C=O
Herb Alias Names
2-Methylbutyraldehyde2-METHYLBUTANAL96-17-3Butanal, 2-methyl-2-Formylbutane2-Methylbutyric aldehydeButyraldehyde, 2-methyl-Methylethylacetaldehyde2-Ethylpropanal2-Methyl-1-butanal
Molecular Weight
86.070
Molecular Weight
86.13 g/mol
Molecular Formula
C5H10O
Molecular Formula
C5H10O
Molecular Formula
C5H10O
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.031
Quantitative Estimate Of Drug Likeness（Qed）
0.462