Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 2Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26281
- Core Entity Id
- 32402
- Source Entity Count
- 1
- Preferred Name
- Methyl hexoate
- Name En
- Pubchem Id
- 7824
- Smiles Canonical
- CCCCCC(=O)OC
- Molecular Formula
- C7H14O2
- Molecular Weight
- 130.1870
- Inchikey
- NUKZAGXMHTUAFE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
- Isomeric Smiles
- CCCCCC(=O)OC
- Cas Id
- 106-70-7
- Ob Score
- 52.4370
- Mol Logp
- 1.7397
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl Hexoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl hexoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl hexoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methyl hexoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
106-70-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
106-70-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Caproic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Caproic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexanoic Acid Methyl Ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexanoic acid, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
METHYL HEXANOATE
Role
alias
Source
HERB_v2
Preferred
No
Name
METHYL HEXANOATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl caproate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl caproate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl capronate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl capronate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl hexylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl hexylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl n-hexanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl n-hexanoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
106-70-7Caproic acid methyl esterHexanoic Acid Methyl EsterHexanoic acid, methyl esterMETHYL HEXANOATEMethyl caproateMethyl capronateMethyl hexylateMethyl n-hexanoate
Cross References
Trusted external identifiers retained for this final record.
Cas
106-70-7
Herb
HBIN035267HBIN035268
Npass
NPC150031
Tcmid
33620
Tcmsp
MOL004627
Sym Map
SMIT06515
Tcm Id
2723
Pub Chem
7824
Tcmbank
TCMBANKIN060846
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
Mol Wt
130.187
Cas Id
106-70-7
Smiles
CCCCCC(=O)OC
Mol Log P
1.7397
Version
v1,v2
In Ch Ikey
NUKZAGXMHTUAFE-UHFFFAOYSA-N
Ob Score
52.43752.43726152.43726115
Suppress
0
Num Hdonors
0
Drug Likeness
0.428
Num Hacceptors
2
Isomeric Smiles
CCCCCC(=O)OC
Molecule Weight
130.21
Canonical Smiles
CCCCCC(=O)OC
Herb Alias Names
METHYL HEXANOATEMethyl caproate106-70-7Hexanoic acid, methyl esterHexanoic Acid Methyl EsterMethyl n-hexanoateMethyl capronateMethyl hexylateCaproic acid methyl ester
Molecular Weight
130.18
Molecular Formula
C7H14O2
Molecular Formula
C7H14O2
Num Rotatable Bonds
4