Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Target: 5Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26319
- Core Entity Id
- 32445
- Source Entity Count
- 1
- Preferred Name
- Methyl nonylate
- Name En
- Pubchem Id
- 15606
- Smiles Canonical
- CCCCCCCCC(=O)OC
- Molecular Formula
- C10H20O2
- Molecular Weight
- 172.2680
- Inchikey
- IJXHLVMUNBOGRR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3
- Isomeric Smiles
- CCCCCCCCC(=O)OC
- Cas Id
- 1731-84-6
- Ob Score
- 54.1200
- Mol Logp
- 2.9100
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl Nonylate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl nonylate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl nonylate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl nonylate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1731-84-6
Role
alias
Source
HERB_v2
Preferred
No
Name
1731-84-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 2724
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 2724
Role
alias
Source
itcmdb_public
Preferred
No
Name
METHYL NONANOATE
Role
alias
Source
HERB_v2
Preferred
No
Name
METHYL NONANOATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl ester nonanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl ester nonanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl n-nonanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl n-nonanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl pelargonate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl pelargonate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonanoic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonanoic acid, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Pelargonic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Pelargonic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1731-84-6FEMA No. 2724METHYL NONANOATEMethyl ester nonanoic acidMethyl n-nonanoateMethyl pelargonateNonanoic acid methyl esterNonanoic acid, methyl esterPelargonic acid methyl ester
Cross References
Trusted external identifiers retained for this final record.
Cas
1731-84-6
Herb
HBIN035327HBIN035330HBIN037255
Npass
NPC282055
Tcmid
237253524642475
Tcmsp
MOL007233
Sym Map
SMIT08709SMIT19570
Tcm Id
2716
Pub Chem
15606
Tcmbank
TCMBANKIN060945
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3
Mol Wt
172.268
Cas Id
1731-84-6
Smiles
CCCCCCCCC(=O)OC
Mol Log P
2.910000000000001
Version
v1,v2
In Ch Ikey
IJXHLVMUNBOGRR-UHFFFAOYSA-N
Ob Score
54.1254.1202756654.120276
Suppress
0
Num Hdonors
0
Drug Likeness
0.436
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCC(=O)OC
Molecule Weight
172.3
Canonical Smiles
CCCCCCCCC(=O)OC
Herb Alias Names
METHYL NONANOATE1731-84-6Methyl pelargonatePelargonic acid methyl esterMethyl n-nonanoateNonanoic acid, methyl esterNonanoic acid methyl esterFEMA No. 2724Methyl ester nonanoic acid
Molecular Weight
172.26 g/mol
Molecular Formula
C10H20O2
Molecular Formula
C10H20O2
Num Rotatable Bonds
7