Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 12Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2503
- Core Entity Id
- 5970
- Source Entity Count
- 1
- Preferred Name
- (2r)-3-methylbutan-2-ol
- Name En
- Pubchem Id
- 638099
- Smiles Canonical
- CC(C)C(C)O
- Molecular Formula
- C5H12O
- Molecular Weight
- 88.1500
- Inchikey
- MXLMTQWGSQIYOW-RXMQYKEDSA-N
- Inchi
- InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3/t5-/m1/s1
- Isomeric Smiles
- C[C@H](C(C)C)O
- Cas Id
- 598-75-4
- Ob Score
- 61.4667
- Mol Logp
- 1.0232
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2R)-3-Methylbutan-2-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R)-3-Methylbutan-2-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R)-3-methylbutan-2-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2R)-3-methylbutan-2-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r)-3-methylbutan-2-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r)-3-methylbutan-2-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(R)-(-)-3-METHYL-2-BUTANOL
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(-)-3-METHYL-2-BUTANOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(-)-Isopropyl methyl carbinol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(-)-Isopropyl methyl carbinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(r)-3-methylbutan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(r)-3-methylbutan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1572-93-6
Role
alias
Source
HERB_v2
Preferred
No
Name
1572-93-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butanol, 3-methyl-, (2R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butanol, 3-methyl-, (2R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS010367748
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS010367748
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00065949
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00065949
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC01696686
Role
alias
Source
TCMBank
Preferred
No
Name
3-methyl-2-butanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-Dimethylpropanol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butanol, 3-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-3-butanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methylbutan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
598-75-4
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-3-Methyl-2-butanol
Role
alias
Source
HERB_v2
Preferred
No
Name
Isopropylmethylcarbinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylisopropylcarbinol
Role
alias
Source
HERB_v2
Preferred
No
Name
sec-Isoamyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(R)-(-)-3-METHYL-2-BUTANOL(R)-(-)-Isopropyl methyl carbinol(r)-3-methylbutan-2-ol1572-93-62-Butanol, 3-methyl-, (2R)-AKOS010367748InChI=1/C5H12O/c1-4(2)5(3)6/h4-6H,1-3HMFCD00065949ZINC016966863-methyl-2-butanol1,2-Dimethylpropanol2-Butanol, 3-methyl-2-Methyl-3-butanol3-Methylbutan-2-ol598-75-4DL-3-Methyl-2-butanolIsopropylmethylcarbinolMethylisopropylcarbinolsec-Isoamyl alcohol
Cross References
Trusted external identifiers retained for this final record.
Cas
598-75-4
Herb
HBIN006389HBIN008874
Npass
NPC190797
Tcmid
32542
Tcmsp
MOL005956
Sym Map
SMIT07640
Pub Chem
63809911732
Tcmbank
TCMBANKIN022181TCMBANKIN021819
Etcm Ingredient
(2R)-3-methylbutan-2-ol
Itcmdb Generated
ITX-INGREDIENT-607540E69DAA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3/t5-/m1/s1
Mol Wt
88.14999999999999
Cas Id
598-75-4
Smiles
CC(C)C(C)O
Mol Log P
1.0232
Version
v1,v2
In Ch Ikey
MXLMTQWGSQIYOW-RXMQYKEDSA-N
Ob Score
61.466714561.46671561.467
Suppress
0
Num Hdonors
1
Drug Likeness
0.507
Num Hacceptors
1
Isomeric Smiles
C[C@H](C(C)C)O
Molecule Weight
88.17
Canonical Smiles
CC(C)C(C)O
Herb Alias Names
1572-93-6(R)-(-)-3-METHYL-2-BUTANOL2-Butanol, 3-methyl-, (2R)-(r)-3-methylbutan-2-ol(r)-3-methyl-2-butanolMFCD00065949(R)-(-)-Isopropyl methyl carbinol2-Butanol,3-methyl-,(2R)-AKOS010367748
Molecular Weight
88.090
Molecular Weight
88.15
Molecular Formula
C5H12O
Molecular Formula
C5H12O
Molecular Formula
C5H12O
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.029
Quantitative Estimate Of Drug Likeness（Qed）
0.507