Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 3Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 158
- Core Entity Id
- 1548
- Source Entity Count
- 1
- Preferred Name
- 2,2,4-trimethylpentanol
- Name En
- Pubchem Id
- 31258
- Smiles Canonical
- CC(C)CC(C)(C)CO
- Molecular Formula
- C8H18O
- Molecular Weight
- 130.2310
- Inchikey
- CWPPDTVYIJETDF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H18O/c1-7(2)5-8(3,4)6-9/h7,9H,5-6H2,1-4H3
- Isomeric Smiles
- CC(C)CC(C)(C)CO
- Cas Id
- 1331-40-4
- Ob Score
- 102.3317
- Mol Logp
- 2.0510
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,2,4-Trimethylpentanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,2,4-Trimethylpentanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,2,4-Trimethylpentanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,2,4-Trimethylpentanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,2,4-trimethylpentanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,2,4-trimethylpentanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-Pentanol, 2,2,4-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Pentanol, 2,2,4-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Pentanol, 2,2,4-trimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
123-44-4
Role
alias
Source
HERB_v2
Preferred
No
Name
123-44-4
Role
alias
Source
TCMBank
Preferred
No
Name
123-44-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
1331-40-4
Role
alias
Source
TCMBank
Preferred
No
Name
1331-40-4
Role
alias
Source
HERB_v2
Preferred
No
Name
1331-40-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2,4-TRIMETHYL-1-PENTANOL
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2,4-Trimethyl-1-pentanol
Role
alias
Source
TCMBank
Preferred
No
Name
2,2,4-Trimethylpentan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2,4-Trimethylpentan-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2,2,4-Trimethylpentan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2.2.4-TRIMETHYL-1-PENTANOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-01-00-01795 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-26041
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1697386
Role
alias
Source
TCMBank
Preferred
No
Name
DIISOPROPYL METHYL CARBINOL
Role
alias
Source
HERB_v2
Preferred
No
Name
DIISOPROPYL METHYL CARBINOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 204-628-8
Role
alias
Source
TCMBank
Preferred
No
Name
IX60R7GK8R
Role
alias
Source
HERB_v2
Preferred
No
Name
IX60R7GK8R
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C8H18O/c1-7(2)5-8(3,4)6-9/h7,9H,5-6H2,1-4H
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-35410
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-35410
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC35410
Role
alias
Source
TCMBank
Preferred
No
Name
Pentanol, 2,2,4-trimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
ST5409827
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: Q1X1 & 1 & 1Y1 & 1
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01667607
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Pentanol, 2,2,4-trimethyl-123-44-41331-40-42,2,4-TRIMETHYL-1-PENTANOL2,2,4-Trimethylpentan-1-ol2.2.4-TRIMETHYL-1-PENTANOL4-01-00-01795 (Beilstein Handbook Reference)AI3-26041BRN 1697386DIISOPROPYL METHYL CARBINOLEINECS 204-628-8IX60R7GK8RInChI=1/C8H18O/c1-7(2)5-8(3,4)6-9/h7,9H,5-6H2,1-4HNSC-35410NSC35410Pentanol, 2,2,4-trimethyl-ST5409827WLN: Q1X1 & 1 & 1Y1 & 1ZINC01667607
Cross References
Trusted external identifiers retained for this final record.
Cas
1331-40-4
Herb
HBIN003663
Tcmsp
MOL011647
Sym Map
SMIT12518
Pub Chem
31258
Tcmbank
TCMBANKIN032133
Etcm Ingredient
2,2,4-Trimethylpentanol
Itcmdb Generated
ITX-INGREDIENT-26AEC69A6DA0
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H18O/c1-7(2)5-8(3,4)6-9/h7,9H,5-6H2,1-4H3
Mol Wt
130.231
Cas Id
1331-40-4
Smiles
CC(C)CC(C)(C)CO
Mol Log P
2.051000000000001
Version
v1,v2
In Ch Ikey
CWPPDTVYIJETDF-UHFFFAOYSA-N
Ob Score
102.331655102.3316555102.332
Suppress
0
Num Hdonors
1
Drug Likeness
0.62
Num Hacceptors
1
Isomeric Smiles
CC(C)CC(C)(C)CO
Molecule Weight
130.26
Canonical Smiles
CC(C)CC(C)(C)CO
Herb Alias Names
2,2,4-TRIMETHYL-1-PENTANOL2,2,4-Trimethylpentan-1-ol123-44-41-Pentanol, 2,2,4-trimethyl-1331-40-4DIISOPROPYL METHYL CARBINOL2.2.4-TRIMETHYL-1-PENTANOLIX60R7GK8RNSC-35410
Molecular Weight
130.140
Molecular Weight
130.23 g/mol
Molecular Formula
C8H18O
Molecular Formula
C8H18O
Molecular Formula
C8H18O
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.620