Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1700
- Core Entity Id
- 5079
- Source Entity Count
- 1
- Preferred Name
- 2-butyl-1-octanol
- Name En
- Pubchem Id
- 19800
- Smiles Canonical
- CCCCCCC(CCCC)CO
- Molecular Formula
- C12H26O
- Molecular Weight
- 186.3390
- Inchikey
- XMVBHZBLHNOQON-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H26O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12-13H,3-11H2,1-2H3
- Isomeric Smiles
- CCCCCCC(CCCC)CO
- Cas Id
- 735273
- Ob Score
- 21.1580
- Mol Logp
- 3.7555
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.5440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Butyl-1-Octanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Butyl-1-Octanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-butyl-1-octanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-butyl-1-octanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-butyl-1-octanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-Octanol, 2-butyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Octanol, 2-butyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butyl-1-n-octanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butyl-1-n-octanol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butyl-1-octanol
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butyloctan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butyloctan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butyloctanol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butyloctanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butyloctyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butyloctyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
3913-02-8
Role
alias
Source
HERB_v2
Preferred
No
Name
3913-02-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(Hydroxymethyl)undecane
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(Hydroxymethyl)undecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butyloctanol
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyloctanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Michel XO-150-12
Role
alias
Source
HERB_v2
Preferred
No
Name
Michel XO-150-12
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Octanol, 2-butyl-2-Butyl-1-n-octanol2-Butyloctan-1-ol2-Butyloctanol2-Butyloctyl alcohol3913-02-85-(Hydroxymethyl)undecaneButyloctanolMichel XO-150-12
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005425
Npass
NPC177022
Tcmid
36669
Tcmsp
MOL000877
Sym Map
SMIT03385
Tcm Id
8682
Pub Chem
19800
Tcmbank
TCMBANKIN014624
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H26O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12-13H,3-11H2,1-2H3
Mol Wt
186.339
Cas Id
735273
Smiles
CCCCCCC(CCCC)CO
Mol Log P
3.755500000000003
Version
v1,v2
In Ch Ikey
XMVBHZBLHNOQON-UHFFFAOYSA-N
Ob Score
21.15821.15826221.15826246
Suppress
0
Num Hdonors
1
Drug Likeness
0.544
Num Hacceptors
1
Isomeric Smiles
CCCCCCC(CCCC)CO
Molecule Weight
186.38
Canonical Smiles
CCCCCCC(CCCC)CO
Herb Alias Names
2-Butyloctan-1-ol3913-02-82-ButyloctanolButyloctanol1-Octanol, 2-butyl-2-Butyloctyl alcohol2-Butyl-1-n-octanol5-(Hydroxymethyl)undecaneMichel XO-150-12
Molecular Weight
347.75
Molecular Formula
C8H8ClF2N3O4S2
Molecular Formula
C12H26O
Num Rotatable Bonds
9