Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 5Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2225
- Core Entity Id
- 5662
- Source Entity Count
- 1
- Preferred Name
- 2-methylheptan-3-one
- Name En
- Pubchem Id
- 25611
- Smiles Canonical
- CCCCC(=O)C(C)C
- Molecular Formula
- C8H16O
- Molecular Weight
- 128.2150
- Inchikey
- XYYMFUCZDNNGFS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H16O/c1-4-5-6-8(9)7(2)3/h7H,4-6H2,1-3H3
- Isomeric Smiles
- CCCCC(=O)C(C)C
- Cas Id
- 13019-20-0
- Ob Score
- 72.3400
- Mol Logp
- 2.4017
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Methylheptan-3-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Methylheptan-3-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Methylheptan-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methylheptan-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methylheptan-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
103128_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
13019-20-0
Role
alias
Source
TCMBank
Preferred
No
Name
13019-20-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
13019-20-0
Role
alias
Source
HERB_v2
Preferred
No
Name
2-METHYL-3-HEPTANONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-METHYL-3-HEPTANONE
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-3-heptanone
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methylheptanone-(3)
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methylheptanone-(3)
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyl-heptan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyl-heptan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Heptanone, 2-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
3-Heptanone, 2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Heptanone, 2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Heptanone, 2-methyl- (8CI)(9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Butyl isopropyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyl isopropyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Butyl isopropyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
CH4JHS76WY
Role
alias
Source
HERB_v2
Preferred
No
Name
CH4JHS76WY
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 235-877-0
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 235-877-0
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 235-877-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 21978
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-CH4JHS76WY
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-CH4JHS76WY
Role
alias
Source
itcmdb_public
Preferred
No
Name
W400009_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
103128_ALDRICH13019-20-02-METHYL-3-HEPTANONE2-Methylheptanone-(3)2-methyl-heptan-3-one3-Heptanone, 2-methyl-3-Heptanone, 2-methyl- (8CI)(9CI)Butyl isopropyl ketoneCH4JHS76WYEINECS 235-877-0NSC 21978UNII-CH4JHS76WYW400009_ALDRICH
Cross References
Trusted external identifiers retained for this final record.
Cas
13019-20-0
Herb
HBIN006060
Tcmsp
MOL010568
Sym Map
SMIT11597
Pub Chem
25611
Tcmbank
TCMBANKIN034516
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H16O/c1-4-5-6-8(9)7(2)3/h7H,4-6H2,1-3H3
Mol Wt
128.215
Cas Id
13019-20-0
Smiles
CCCCC(=O)C(C)C
Mol Log P
2.401700000000001
Version
v1,v2
In Ch Ikey
XYYMFUCZDNNGFS-UHFFFAOYSA-N
Ob Score
72.3472.34024972.34024912
Suppress
0
Num Hdonors
0
Drug Likeness
0.568
Num Hacceptors
1
Isomeric Smiles
CCCCC(=O)C(C)C
Molecule Weight
128.24
Canonical Smiles
CCCCC(=O)C(C)C
Herb Alias Names
2-METHYL-3-HEPTANONE13019-20-03-Heptanone, 2-methyl-Butyl isopropyl ketone2-Methylheptanone-(3)UNII-CH4JHS76WYCH4JHS76WY2-methyl-heptan-3-oneEINECS 235-877-0
Molecular Weight
128.21
Molecular Formula
C8H16O
Molecular Formula
C8H16O
Num Rotatable Bonds
4