Basic information
- CAS
73003-91-5- Standard SMILES
CCCC(=O)OC(C)(C)[C@@H]1CC[C@H](C)C2=C(C1)[C@@H](C)CC2- InChIKey
FZRQHSNXHSRRMX-SOUVJXGZSA-N- Molecular formula
- C19H32O2
- Average molar mass
- 292.5 g/mol
- Monoisotopic mass
- 292.24023026
Overview
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Names & identifiers
- Preferred name
- Butanoic acid, 1-methyl-1-[(3S,5R,8S)-1,2,3,4,5,6,7,8-octahydro-3,8-dimethyl-5-azulenyl]ethyl ester
- IUPAC
- 2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yl butanoate
- English name
- [3S-(3alpha,5alpha,8alpha)]-1-methyl-1-(1,2,3,4,5,6,7,8-octahydro-3,8-dimethylazulen-5-yl)ethyl butyrate
- Molecular formula
- C19H32O2
- Molecular weight
- 292.46
Names & synonyms
DTXSID10888356Butanoic acid, 1-methyl-1-((3S,5R,8S)-1,2,3,4,5,6,7,8-octahydro-3,8-dimethyl-5-azulenyl)ethyl esterButanoic acid, 1-methyl-1-[(3S,5R,8S)-1,2,3,4,5,6,7,8-octahydro-3,8-dimethyl-5-azulenyl]ethyl esterRefChem:571322DTXCID501027636Guaiyl butyrateGuaiol butyrate73003-91-52-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yl butanoateBXX9GGI596UNII-BXX9GGI596EINECS 277-213-2
Show more names
(3S)-1,2,3,4,5,6,7,8-Octahydro-α,α,3α,8α-tetramethyl-5α-azulenemethanol butanoate[3S-(3alpha,5alpha,8alpha)]-1-methyl-1-(1,2,3,4,5,6,7,8-octahydro-3,8-dimethylazulen-5-yl)ethyl butyrate1-methyl-1-(1,2,3, 4,5, 6, 7,8-octahydro-3,8-dimethyl-5-azulenyl)ethyl ester, [3S-(3.alpha.,5.alphaButanoic acid
SCHEMBL3503401FZRQHSNXHSRRMX-SOUVJXGZSA-NNS00121521Q27274950(3S-(3alpha,5alpha,8alpha))-1-Methyl-1-(1,2,3,4,5,6,7,8-octahydro-3,8-dimethylazulen-5-yl)ethyl butyrate2-((3S,5R,8S)-3,8- DIMETHYL-1,2,3,4,5,6,7,8-OCTAHYDROAZULEN-5-YL) PROPAN-2-YL BUTANOATE
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 419
Physicochemical properties
- solubility
- Insoluble in water, soluble in alcohol and oils.
- color
- Pale yellowish or almost colorless viscous oil.
- Odor
- 100 % · at 100.00 %. rose plum animal balsamic woody
- Odor Type
- balsamic
- LogP
- 6.793 · 6.793 (est)
- FDA UNII
- 9 GGI596 · BXX9GGI596
- EPA Substance Registry System
- Guaiyl butyrate (73003-91-5)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationButanoic acid, 1-methyl-1-[(3S,5R,8S)-1,2,3,4,5,6,7,8-octahydro-3,8-dimethyl-5-azulenyl]ethyl ester: INACTIVE
Suppliers1 total
上海问彩新材料科技有限公司15721586846 · [email protected]
Additional notes
DefinitionThe ester is very far from pure, normally about 80% ester content, and a certain amount of purely woody notes must be expected. The ester has found a little use in artificial Patchouli oil. In flavours, it could be used for the very heavy fruity types, such as Fig and Date, two flavours which are difficult to reproduce from pure chemicals.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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