Basic information
- CAS
3487-99-8- Standard SMILES
CCCCCOC(=O)/C=C\c1ccccc1- InChIKey
QDRJCWZGTMRXCL-KHPPLWFESA-N- Molecular formula
- C14H18O2
- Average molar mass
- 218.29 g/mol
- Monoisotopic mass
- 218.13067981
Names & identifiers
- Preferred name
- cis-Amyl cinnamate
- IUPAC
- pentyl (Z)-3-phenylprop-2-enoate
- English name
- Pentyl cinnamate
- Molecular formula
- C14H18O2
- Molecular weight
- 218.29
Names & synonyms
cis-Amyl cinnamateSCHEMBL17629134QDRJCWZGTMRXCL-KHPPLWFESA-NEINECS 222-478-1AI3-24209AMYL CINNAMATENsc 46140FEMA 2063Pentyl cinmatepentylcinnamatePentyl cinnamateN-AMYL CINNAMATE
Show more names
ALPHA-AMYLCINNAMICACID
Database identifiers
- CAS
3487-99-8- PubChem CID
- 6436780
Properties
Computed structural properties
- XLogP
- 4.4
- 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
- 215
Physicochemical properties
- Melting point
- 310 · 310-314 °C
- Boiling point
- 298.98 °C · 298.98°C (rough estimate)
- Density
- 1.0608 · 1.0608 (rough estimate)
- refractive index
- 1.4576 · 1.4576 (estimate)
- FLAVIS Number
- 9.735 · 09.735 | Pentyl cinnamate (mixture of isomers)
- storage temp.
- 2 · 2-8°C
- Odor
- 100 % · at 100.00 %. balsam amber cocoa bean orchid labdanum
- Odor Type
- balsamic
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 4.32 · 4.320
- CAS DataBase Reference
- 3487 · 3487-99-8(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 8 VUX5JL · WXA8VUX5JL
- NIST Chemistry Reference
- 2 · 2-Propenoic acid, 3-phenyl-, pentyl ester(3487-99-8)
- EPA Substance Registry System
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
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- Hazard statements
- H400-H410
- Precautionary statements
- P273-P391-P501-P273-P391-P501
Chemistry & industry
Applications
UsesPentyl cinnamate is mainly used as a fixative in fragrances.
OccurrenceHas apparently not been reported to occur in nature.
Preparation methods
PreparationBy the esterification of cinnamic acid with commercial isoamyl alcohols which vary in isomer distribution according to source.
Upstream & downstream products
Upstream raw materials
Suppliers51 total
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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