Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3756
- Core Entity Id
- 7361
- Source Entity Count
- 1
- Preferred Name
- 3-acetoxy-1-nonene
- Name En
- Pubchem Id
- 169364
- Smiles Canonical
- CCCCCCC(C=C)OC(=O)C
- Molecular Formula
- C11H20O2
- Molecular Weight
- 184.2790
- Inchikey
- PUWRLDPHAKKTKR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H20O2/c1-4-6-7-8-9-11(5-2)13-10(3)12/h5,11H,2,4,6-9H2,1,3H3
- Isomeric Smiles
- CCCCCCC(C=C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.0745
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Acetoxy-1-nonene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-acetoxy-1-nonene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-acetoxy-1-nonene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-acetoxy-1-nonene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(x)-1-Nonen-3-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(x)-1-Nonen-3-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hexylallyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hexylallyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Nonen-3-ol, 3-acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Nonen-3-ol, 3-acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Nonen-3-ol, acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Nonen-3-ol, acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Nonen-3-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Nonen-3-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
31795-37-6
Role
alias
Source
HERB_v2
Preferred
No
Name
31795-37-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 250-808-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 250-808-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexyl vinyl carbinyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexyl vinyl carbinyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
non-1-en-3-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
non-1-en-3-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(x)-1-Nonen-3-yl acetate1-Hexylallyl acetate1-Nonen-3-ol, 3-acetate1-Nonen-3-ol, acetate1-Nonen-3-yl acetate31795-37-6EINECS 250-808-4Hexyl vinyl carbinyl acetatenon-1-en-3-yl acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007859
Npass
NPC158257
Tcmid
264
Pub Chem
169364
Tcmbank
TCMBANKIN029955
Etcm Ingredient
3-Acetoxy-1-nonene
Itcmdb Generated
ITX-INGREDIENT-CAC0D2C873A2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H20O2/c1-4-6-7-8-9-11(5-2)13-10(3)12/h5,11H,2,4,6-9H2,1,3H3
Mol Wt
184.279
Smiles
CCCCCCC(C=C)OC(=O)C
Mol Log P
3.074500000000001
In Ch Ikey
PUWRLDPHAKKTKR-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.345
Num Hacceptors
2
Isomeric Smiles
CCCCCCC(C=C)OC(=O)C
Canonical Smiles
CCCCCCC(C=C)OC(=O)C
Herb Alias Names
1-Hexylallyl acetatenon-1-en-3-yl acetate31795-37-61-Nonen-3-ol, acetate1-Nonen-3-ol, 3-acetateHexyl vinyl carbinyl acetate(x)-1-Nonen-3-yl acetateEINECS 250-808-41-Nonen-3-yl acetate
Molecular Weight
184.150
Molecular Weight
184.27 g/mol
Molecular Formula
C11H20O2
Molecular Formula
C11H20O2
Molecular Formula
C11H20O2
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.699
Quantitative Estimate Of Drug Likeness（Qed）
0.345