Basic information
- CAS
67910-07-0- Standard SMILES
CC(C)CC(=O)OCc1cocc2c(C=O)ccc1-2- InChIKey
LTVSLKWNAZKBEX-UHFFFAOYSA-N- Molecular formula
- C15H16O4
- Average molar mass
- 260.28 g/mol
- Monoisotopic mass
- 260.10485899
Overview
Homobaldrinal is a fatty acid ester.
Names & identifiers
- Preferred name
- Homobaldrinal
- IUPAC
- (7-formylcyclopenta[c]pyran-4-yl)methyl 3-methylbutanoate
- English name
- homobaldrinal
- Molecular formula
- C15H16O4
- Molecular weight
- 260.29
Names & synonyms
Homobaldrinal67910-07-0(7-formylcyclopenta[c]pyran-4-yl)methyl 3-methylbutanoateD5Y2TR4PC7BUTANOIC ACID, 3-METHYL-, (7-FORMYLCYCLOPENTA(c)PYRAN-4-YL)METHYL ESTERDTXSID40218127(7-FORMYLCYCLOPENTA(C)PYRAN-4-YL)METHYL 3-METHYLBUTANOATE{7-FORMYLCYCLOPENTA[C]PYRAN-4-YL}METHYL 3-METHYLBUTANOATERefChem:146702DTXCID60140618CCRIS 2664UNII-D5Y2TR4PC7
Show more names
3-Methyl-butanoic acid (7-formylcyclopenta[c]pyran-4-yl)methyl esterButanoic acid, 3-methyl-, (7-formylcyclopenta[c]pyran-4-yl)methyl ester
orb1682417SCHEMBL11484251CHEBI:80747LTVSLKWNAZKBEX-UHFFFAOYSA-NTN4219AKOS015897148FS-7053DA-64227
Database identifiers
- CAS
67910-07-0- PubChem CID
- 49999
- DTXSID
DTXSID40218127- ChEBI
CHEBI:80747
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 56.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 326
Physicochemical properties
- Density
- 1.19 · 1.19±0.1 g/cm3 (20 ºC 760 Torr)
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- Powder
- FDA UNII
- 5 Y2TR4PC7 · D5Y2TR4PC7
Chemistry & industry
Applications
UsesHomobaldrinal is a decomposition product of Valepotriate (HY-N0718). Homobaldrinal exhibits genotoxic activity in the Salmonella/microsome test[1].
Suppliers20 total
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海永叶生物科技有限公司86-021-61559134 15921386130 · [email protected]
武汉天植生物技术有限公司18607101326 15172504745 · [email protected]
四川精萃天成药物科技有限公司028-87865381 18108190480 · [email protected]
EMMX Biotechnology LLC888-539-0666 · [email protected]
上海澄绍生物科技有限公司021-61847300 13341622919 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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