ITCMDBv1
IngredientID 16953

Dibutylphenol

C14H22O

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16953
Core Entity Id
22012
Source Entity Count
1
Preferred Name
Dibutylphenol
Name En
Pubchem Id
3015343
Smiles Canonical
CC(C)(C)C1=C(C(=CC=C1)C(C)(C)C)O
Molecular Formula
C14H22O
Molecular Weight
206.3290
Inchikey
NSENZNPLAVRFMJ-UHFFFAOYSA-N
Inchi
InChI=1S/C14H22O/c1-3-5-8-12-9-7-11-14(15)13(12)10-6-4-2/h7,9,11,15H,3-6,8,10H2,1-2H3
Isomeric Smiles
CCCCC1=C(C(=CC=C1)O)CCCC
Cas Id
128-39-2
Ob Score
38.9045
Mol Logp
4.0774
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
6
Drug Likeness
0.7430
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Dibutylphenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dibutylphenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dibutylphenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dibutylphenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,3-DITERT.BUTYL,2-HYDROXY-BENZENE
Role
alias
Source
TCMBank
Preferred
No
Name
128-39-2
Role
alias
Source
TCMBank
Preferred
No
Name
138151-64-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
138151-64-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-dibutylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-dibutylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Bis(1,1-dimethylethyl)phenol
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Bis(tert-butyl)phenol
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Di-t-butylphenol
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-ditert-butylphenol
Role
alias
Source
TCMBank
Preferred
No
Name
26967-68-0
Role
alias
Source
HERB_v2
Preferred
No
Name
26967-68-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
50356-17-7
Role
alias
Source
TCMBank
Preferred
No
Name
77MU0P1N8F
Role
alias
Source
itcmdb_public
Preferred
No
Name
77MU0P1N8F
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-26293
Role
alias
Source
TCMBank
Preferred
No
Name
AN 701
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 5828
Role
alias
Source
TCMBank
Preferred
No
Name
D48400_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID20181466
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20181466
Role
alias
Source
HERB_v2
Preferred
No
Name
Di-tert-butylphenol
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-884-0
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 248-146-6
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 248-146-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanox 701
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl 701
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl AN 701
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 5616
Role
alias
Source
TCMBank
Preferred
No
Name
Hitec 4701
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-9,15H,1-6H
Role
alias
Source
TCMBank
Preferred
No
Name
Isonox 103
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00164272-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC49175
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, 2,3-dibutyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 2,3-dibutyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 2,6-bis(1,1-dimethylethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, 2,6-di-tert-butyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, dibutyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, dibutyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
ST5214492
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-77MU0P1N8F
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-77MU0P1N8F
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC01681254
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1,3-DITERT.BUTYL,2-HYDROXY-BENZENE128-39-2138151-64-12,3-dibutylphenol2,6-Bis(1,1-dimethylethyl)phenol2,6-Bis(tert-butyl)phenol2,6-Di-t-butylphenol2,6-ditert-butylphenol26967-68-050356-17-777MU0P1N8FAI3-26293AN 701CCRIS 5828D48400_ALDRICHDTXSID20181466Di-tert-butylphenolEINECS 204-884-0EINECS 248-146-6Ethanox 701Ethyl 701Ethyl AN 701HSDB 5616Hitec 4701InChI=1/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-9,15H,1-6HIsonox 103NCGC00164272-01NSC49175Phenol, 2,3-dibutyl-Phenol, 2,6-bis(1,1-dimethylethyl)-Phenol, 2,6-di-tert-butyl-Phenol, dibutyl-ST5214492UNII-77MU0P1N8FZINC01681254

Cross References

Trusted external identifiers retained for this final record.

Cas
128-39-2
Herb
HBIN023630
Npass
NPC289769
Tcmsp
MOL001895
Sym Map
SMIT04243
Pub Chem
301534331405
Tcmbank
TCMBANKIN005180

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C14H22O/c1-3-5-8-12-9-7-11-14(15)13(12)10-6-4-2/h7,9,11,15H,3-6,8,10H2,1-2H3
Mol Wt
206.329
Cas Id
128-39-2
Smiles
CC(C)(C)C1=C(C(=CC=C1)C(C)(C)C)O
Mol Log P
4.077400000000003
Version
v1,v2
In Ch Ikey
NSENZNPLAVRFMJ-UHFFFAOYSA-N
Ob Score
38.90451438.904514538.905
Suppress
0
Num Hdonors
1
Drug Likeness
0.743
Num Hacceptors
1
Isomeric Smiles
CCCCC1=C(C(=CC=C1)O)CCCC
Molecule Weight
206.36
Canonical Smiles
CCCCC1=C(C(=CC=C1)O)CCCC
Herb Alias Names
2,3-dibutylphenolPhenol, dibutyl-Phenol, 2,3-dibutyl-26967-68-0EINECS 248-146-677MU0P1N8FDTXSID20181466138151-64-1UNII-77MU0P1N8F
Molecular Weight
206.32
Molecular Formula
C14H22O
Molecular Formula
C14H22O
Num Rotatable Bonds
6