Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 3Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24666
- Core Entity Id
- 30610
- Source Entity Count
- 1
- Preferred Name
- Linalyl isobutyrate
- Name En
- Pubchem Id
- 6532
- Smiles Canonical
- CC(C)C(=O)OC(C)(CCC=C(C)C)C=C
- Molecular Formula
- C14H24O2
- Molecular Weight
- 224.3440
- Inchikey
- JZIARAQCPRDGAC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H24O2/c1-7-14(6,10-8-9-11(2)3)16-13(15)12(4)5/h7,9,12H,1,8,10H2,2-6H3
- Isomeric Smiles
- CC(C)C(=O)OC(C)(CCC=C(C)C)C=C
- Cas Id
- 78-35-3
- Ob Score
- 43.0378
- Mol Logp
- 3.8767
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Linalyl Isobutyrate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Linalyl Isobutyrate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Linalyl isobutyrate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Linalyl isobutyrate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
linalyl isobutyrate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
linalyl isobutyrate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,5-Dimethyl-1-vinyl-4-hexenyl isobutyrate
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5-Dimethyl-1-vinyl-4-hexenyl isobutyrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-Octadien-3-ol, 3,7-dimethyl-, isobutyrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-Octadien-3-ol, 3,7-dimethyl-, isobutyrate
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
78-35-3
Role
alias
Source
HERB_v2
Preferred
No
Name
78-35-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 2640
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 2640
Role
alias
Source
HERB_v2
Preferred
No
Name
Isobutyric acid, linalyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Isobutyric acid, linalyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linalool isobutyrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linalool isobutyrate
Role
alias
Source
HERB_v2
Preferred
No
Name
Linalyl 2-methylpropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Linalyl 2-methylpropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linalyl isobutyrate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,5-Dimethyl-1-vinyl-4-hexenyl isobutyrate1,6-Octadien-3-ol, 3,7-dimethyl-, isobutyrate3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate78-35-3FEMA No. 2640Isobutyric acid, linalyl esterLinalool isobutyrateLinalyl 2-methylpropanoate
Cross References
Trusted external identifiers retained for this final record.
Cas
78-35-3
Herb
HBIN033279
Npass
NPC148056
Tcmid
33482
Tcmsp
MOL010600
Sym Map
SMIT11621
Pub Chem
6532
Tcmbank
TCMBANKIN029058
Etcm Ingredient
linalyl isobutyrate
Itcmdb Generated
ITX-INGREDIENT-E9B1B4B91E5D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C14H24O2/c1-7-14(6,10-8-9-11(2)3)16-13(15)12(4)5/h7,9,12H,1,8,10H2,2-6H3
Mol Wt
224.3439999999999
Cas Id
78-35-3
Smiles
CC(C)C(=O)OC(C)(CCC=C(C)C)C=C
Mol Log P
3.876700000000003
Version
v1,v2
In Ch Ikey
JZIARAQCPRDGAC-UHFFFAOYSA-N
Ob Score
43.0377937543.03779443.038
Suppress
0
Num Hdonors
0
Drug Likeness
0.505
Num Hacceptors
2
Isomeric Smiles
CC(C)C(=O)OC(C)(CCC=C(C)C)C=C
Molecule Weight
224.38
Canonical Smiles
CC(C)C(=O)OC(C)(CCC=C(C)C)C=C
Herb Alias Names
78-35-3Linalool isobutyrateLinalyl 2-methylpropanoateLinalool, isobutyrate3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoateIsobutyric acid, linalyl ester1,5-Dimethyl-1-vinyl-4-hexenyl isobutyrateFEMA No. 26401,6-Octadien-3-ol, 3,7-dimethyl-, isobutyrate
Molecular Weight
224.180
Molecular Weight
224.34
Molecular Formula
C14H24O2
Molecular Formula
C14H24O2
Molecular Formula
C14H24O2
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.011
Quantitative Estimate Of Drug Likeness（Qed）
0.505