Basic information
- CAS
2639-68-1- Standard SMILES
C=CC(C)(CCC=C(C)CCC=C(C)C)OC(=O)C(C)C- InChIKey
TXLYSYOKEBFFAC-UHFFFAOYSA-N- Molecular formula
- C19H32O2
- Average molar mass
- 292.5 g/mol
- Monoisotopic mass
- 292.24023026
Overview
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Names & identifiers
- Preferred name
- Nerolidyl isobutyrate
- IUPAC
- 3,7,11-trimethyldodeca-1,6,10-trien-3-yl 2-methylpropanoate
- English name
- NEROLIDYL ISOBUTYRATE
- Molecular formula
- C19H32O2
- Molecular weight
- 292.46
Names & synonyms
Nerolidyl isobutyrate2639-68-13,7,11-trimethyldodeca-1,6,10-trien-3-yl 2-methylpropanoateTXLYSYOKEBFFAC-UHFFFAOYSA-NDB-046945NS00049399Nsc 72038Einecs 220-138-71,5,9-trimethyl-1-vinyldeca-4,8-dienyl isobutyrate3,7,11-Trimethyl-1,6,10-dodecatrien-3-yl isobutyrate2-Methylpropanoic acid 1-ethenyl-1,5,9-trimethyl-4,8-decadienyl esterpropanoicacid,2-methyl-,1-ethenyl-1,5,9-trimethyl-4,8-decadienylester
Show more names
Propanoic acid, 2-methyl-, 1-ethenyl-1,5,9-trimethyl-4,8-decadien-1-yl ester3,7,11-Trimethyl-1,6,10-dodecatrien-3-yl ester, 3,7,11-trimethyl-1,6,10-dodecatrien-3-yl ester (8ci)
Database identifiers
- CAS
2639-68-1- PubChem CID
- 98044
- DTXSID
DTXSID60883876- EC Number
- 220-138-7
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 10
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 398
Physicochemical properties
- Boiling point
- 110 · 110-112 °C(Press: 0.2 Torr)
- Density
- 0.891 · 0.891±0.06 g/cm3(Predicted)
- solubility
- Practically insoluble in water, soluble in alcohol and oils.
- form
- Colourless oily liquid.
- Odor
- 100 % · at 100.00 %. fruity green oily bergamot pear woody
- Odor Type
- fruity
- LogP
- 6.747 · 6.747 (est)
- EPA Substance Registry System
- 3 · 3,7,11-Trimethyl-1,6,10-dodecatrien-3-yl isobutyrate (2639-68-1)
- 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
Applications
UsesAs part of the fixative base in Bergamot-type colognes, as fixative in Men’s Lime fragrances, as a companion to Oakmoss in novel-type Fougeres, and as a blender for the Methylionones, nerolidyl isobutyrate has almost endless possibilities. In Neroli bases or as an undertone in Magnolia and Peony, lipstick perfumes with Ethyl methyl phenyl glycidatet gives the perfumer a wealth of new ideas. It could undoubtedly find use in flavour compositions if it were permitted in food flavours. Its Bergamot-Pear-Lemon-Raspberry complex could be utilized in an interesting way.
Suppliers6 total
上海问彩新材料科技有限公司15721586846 · [email protected]
湖北信康医药化工有限公司027-027-59308705 18871579363 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
湖北鑫红利化工有限公司027-027-59106151 15172325309 · [email protected]
武汉拉那白医药化工有限公司027-81819291; 15307151931 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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