Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12236
- Core Entity Id
- 16768
- Source Entity Count
- 1
- Preferred Name
- Benzyl d-2-methylbutyrate
- Name En
- Pubchem Id
- 91849
- Smiles Canonical
- CCC(C)C(=O)OCC1=CC=CC=C1
- Molecular Formula
- C12H16O2
- Molecular Weight
- 192.2580
- Inchikey
- PTKDIBUNVYIPOD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H16O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
- Isomeric Smiles
- CCC(C)C(=O)OCC1=CC=CC=C1
- Cas Id
- Ob Score
- Mol Logp
- 2.7759
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benzyl D-2-methylbutyrate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Benzyl d-2-methylbutyrate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Benzyl d-2-methylbutyrate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
benzyl d-2-methylbutyrate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
56423-40-6
Role
alias
Source
HERB_v2
Preferred
No
Name
56423-40-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzyl 2-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzyl 2-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl 2-methylbutyrate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl 2-methylbutyrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzyl2-Methylbutyrate-d3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzyl2-Methylbutyrate-d3
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanoic acid, 2-methyl-, phenylmethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanoic acid, 2-methyl-, phenylmethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID3052226
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID3052226
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 260-169-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 260-169-3
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
56423-40-6Benzyl 2-methylbutanoateBenzyl 2-methylbutyrateBenzyl2-Methylbutyrate-d3Butanoic acid, 2-methyl-, phenylmethyl esterDTXSID3052226EINECS 260-169-3
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017863
Tcmid
2295
Pub Chem
91849
Tcmbank
TCMBANKIN032145
Etcm Ingredient
Benzyl D-2-methylbutyrate
Itcmdb Generated
ITX-INGREDIENT-25124E55F389
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C12H16O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
Mol Wt
192.258
Smiles
CCC(C)C(=O)OCC1=CC=CC=C1
Mol Log P
2.775900000000001
In Ch Ikey
PTKDIBUNVYIPOD-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.686
Num Hacceptors
2
Isomeric Smiles
CCC(C)C(=O)OCC1=CC=CC=C1
Canonical Smiles
CCC(C)C(=O)OCC1=CC=CC=C1
Herb Alias Names
Benzyl 2-methylbutyrateBenzyl 2-methylbutanoate56423-40-6BENZYL-2-METHYLBUTYRATEButanoic acid, 2-methyl-, phenylmethyl esterEINECS 260-169-3Benzyl2-Methylbutyrate-d3DTXSID3052226benzyl 2-methyl butyrate
Molecular Weight
192.120
Molecular Formula
C12H16O2
Molecular Formula
C12H16O2
Molecular Formula
C12H16O2
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.014
Quantitative Estimate Of Drug Likeness（Qed）
0.686