Basic information
- CAS
56172-46-4- Standard SMILES
CC=CC(=O)OCC=C(C)CCC=C(C)C- InChIKey
MQTAGIYIVBMTBT-UHFFFAOYSA-N- Molecular formula
- C14H22O2
- Average molar mass
- 222.32 g/mol
- Monoisotopic mass
- 222.16197994
Overview
See also: (,E)-3,7-Dimethyl-2,6-octadienyl 2-butenoate (annotation moved to) ... View More ...
Names & identifiers
- Preferred name
- 3,7-Dimethylocta-2,6-dienyl but-2-enoate
- IUPAC
- 3,7-dimethylocta-2,6-dienyl but-2-enoate
- English name
- GERANYL CROTONATE
- Molecular formula
- C14H22O2
- Molecular weight
- 222.32
Names & synonyms
56172-46-43,7-dimethylocta-2,6-dienyl but-2-enoate2-Butenoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl esterSCHEMBL2125727GERANYL CROTONATEgeraniolcrotonategeranyl-2-butenoatetrans-Geraniol crotonatecrotonicacid,geraniolester3,7-dimethyl-2-trans,6-octadienylcrotonate(,E)-3,7-Dimethyl-2,6-octadienyl-2-butenoat(,E)-3,7-dimethyl-2,6-octadienyl 2-butenoate
Show more names
3,7-dimethyl-,2-butenoate,(e)-6-octadien-1-ol2-butenoicacid,3,7-dimethyl-2,6-octadienylester
Database identifiers
- CAS
56172-46-4- PubChem CID
- 41771
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 292
Physicochemical properties
- Boiling point
- 303.51 °C · 303.51°C (rough estimate)
- Density
- 1.02 · 1.0200 (rough estimate)
- refractive index
- 1.4576 · 1.4576 (estimate)
- solubility
- Insoluble in water, soluble in alcohol and oils.
- color
- A colourless liquid with a warm-herbaceous, sweet odour
- Odor
- 100 % · at 100.00 %. sweet caramel maple fruity almond acorns nutty
- Odor Type
- caramellic
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 4.471 · 4.471 (est)
- EWG's Food Scores
- 1 · 1
- EPA Substance Registry System
- 2 · 2-Butenoic acid, (2E)-3,7-dimethyl-2,6-octadienyl ester (56172-46-4)
- TSCA
- TSCA listed
- Toxicity
- 50 value · Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1973).
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
- Toxicity
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1973).
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Butenoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester: ACTIVE
Applications
OccurrenceHas apparently not been reported to occur in nature
UsesAlthough only rarely offered commercially, Geranyl crotonate should have good possibilities in artificial Geranium and, in general, in perfumes of herbaceous-floral, sweet character. Yet, the ester blends excellently with woody odours, Clary Sage and Lavender, etc. Furthermore, it is an excellent extender for Zdravetz oil in rare cases where this oil is used, and its notes should be modified.
Preparation methods
PreparationBy esterification of geraniol with crotonyl chloride.
Suppliers5 total
Syntechem Co.,Ltd[email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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