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: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12234
- Core Entity Id
- 16766
- Source Entity Count
- 1
- Preferred Name
- Benzyl butyrate
- Name En
- Pubchem Id
- 7650
- Smiles Canonical
- CCCC(=O)OCC1=CC=CC=C1
- Molecular Formula
- C11H14O2
- Molecular Weight
- 178.2310
- Inchikey
- VONGZNXBKCOUHB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H14O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3
- Isomeric Smiles
- CCCC(=O)OCC1=CC=CC=C1
- Cas Id
- 103-37-7
- Ob Score
- 28.0850
- Mol Logp
- 2.5299
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benzyl Butyrate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Benzyl Butyrate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Benzyl butyrate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Benzyl butyrate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Benzyl butyrate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Benzyl butyrate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
103-37-7
Role
alias
Source
TCMBank
Preferred
No
Name
103-37-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
103-37-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-06120
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 2047625
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl butanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzyl butanoate
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl butanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl butyrate (natural)
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl butyrate (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl butyrate (natural)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzyl n-butanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl n-butanoate
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl n-butanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzyl n-butyrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzyl n-butyrate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl n-butyrate
Role
alias
Source
TCMBank
Preferred
No
Name
Benzylester kyseliny maselne [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
Butanoic acid, phenylmethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanoic acid, phenylmethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Butanoic acid, phenylmethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butyric acid, benzyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyric acid, benzyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Butyric acid, benzyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 203-105-1
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2140
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 8073
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylmethyl butanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenylmethyl butanoate
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylmethyl butanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenylmethyl butyrate
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenylmethyl butyrate
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylmethyl butyrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
ST5406132
Role
alias
Source
TCMBank
Preferred
No
Name
W214000_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W214019_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: 3VO1R
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00388080
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
103-37-7AI3-06120BRN 2047625Benzyl butanoateBenzyl butyrate (natural)Benzyl n-butanoateBenzyl n-butyrateBenzylester kyseliny maselne [Czech]Butanoic acid, phenylmethyl esterButyric acid, benzyl esterEINECS 203-105-1FEMA No. 2140NSC 8073Phenylmethyl butanoatePhenylmethyl butyrateST5406132W214000_ALDRICHW214019_ALDRICHWLN: 3VO1RZINC00388080
Cross References
Trusted external identifiers retained for this final record.
Cas
103-37-7
Herb
HBIN017860
Tcmsp
MOL010698
Sym Map
SMIT11704
Pub Chem
7650
Tcmbank
TCMBANKIN017768
Etcm Ingredient
Benzyl butyrate
Itcmdb Generated
ITX-INGREDIENT-F551A303D960
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C11H14O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3
Mol Wt
178.231
Cas Id
103-37-7
Smiles
CCCC(=O)OCC1=CC=CC=C1
Mol Log P
2.5299
Version
v1,v2
In Ch Ikey
VONGZNXBKCOUHB-UHFFFAOYSA-N
Ob Score
28.08528.0853628.08536032
Suppress
0
Num Hdonors
0
Drug Likeness
0.662
Num Hacceptors
2
Isomeric Smiles
CCCC(=O)OCC1=CC=CC=C1
Molecule Weight
178.25
Canonical Smiles
CCCC(=O)OCC1=CC=CC=C1
Herb Alias Names
103-37-7Benzyl butanoateBenzyl n-butyratePhenylmethyl butanoateButanoic acid, phenylmethyl esterBenzyl n-butanoateButyric acid, benzyl esterPhenylmethyl butyrateBenzyl butyrate (natural)
Molecular Weight
178.100
Molecular Weight
178.23
Molecular Formula
C11H14O2
Molecular Formula
C11H14O2
Molecular Formula
C11H14O2
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.014
Quantitative Estimate Of Drug Likeness（Qed）
0.662