Basic information
- CAS
3487-99-8- Standard SMILES
CCCCCOC(=O)C=Cc1ccccc1- InChIKey
QDRJCWZGTMRXCL-UHFFFAOYSA-N- Molecular formula
- C14H18O2
- Average molar mass
- 218.29 g/mol
- Monoisotopic mass
- 218.13067981
Overview
structure in first source
Names & identifiers
- Preferred name
- 2-Propenoic acid, 3-phenyl-, pentyl ester
- IUPAC
- pentyl 3-phenylprop-2-enoate
- English name
- Pentyl cinnamate
- Molecular formula
- C14H18O2
- Molecular weight
- 218.29
Names & synonyms
2-Propenoic acid, 3-phenyl-, pentyl esterDTXSID7063051RefChem:482082DTXCID5038913222-478-13487-99-8Pentyl cinnamateSCHEMBL356459QDRJCWZGTMRXCL-UHFFFAOYSA-NAKOS034577772H85857AMYL CINNAMATE
Show more names
Ai3-24209Nsc 46140FEMA 2063Pentyl cinmatepentylcinnamateN-AMYL CINNAMATEEinecs 222-478-1ALPHA-AMYLCINNAMICACID
Database identifiers
- CAS
3487-99-8- PubChem CID
- 97841
- DTXSID
DTXSID7063051- EC Number
- 222-478-1
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
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Amyl cinnamate) -> IFRA transparency List
Flavoring AgentsEU Flavoring substances
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
- 2 · 2-Propenoic acid, 3-phenyl-, pentyl ester (3487-99-8)
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Warning
- Hazard statements
- 400 · H400-H410
- Precautionary statements
- 273 · P273-P391-P501-P273-P391-P501
- 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
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 2-Propenoic acid, 3-phenyl-, pentyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Propenoic acid, 3-phenyl-, pentyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 2-Propenoic acid, 3-phenyl-, pentyl ester: Environment tier I assessment
Hazard Classes and CategoriesAquatic Acute 1 (100%)
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
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing Information2-Propenoic acid, 3-phenyl-, pentyl ester: ACTIVE
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]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
武汉绿景丰华生物科技有限公司19972070065 · [email protected]
上海颖心实验室设备有限公司021-59178156 17002132182 · [email protected]
武汉市聚舜化工有限公司027-02783261126 18971318572 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
吉良化学21-62165282 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
陕西缔都医药化工有限公司+86-029-81138252 +86-173 9270 1263 · [email protected]
安徽进博香料有限公司15102127101 15556562013 · [email protected]
康迪斯化工(湖北)有限公司13343438265 · [email protected]
上海波以尔化工有限公司021-50182298 021-50180596 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
泰安嘉岳生物化工有限公司15318151873 · [email protected]
荆州市尹杰化工有限公司18008658728 · [email protected]
安阳鸿蒙新材料有限公司19588588067 · [email protected]
南通华祥医药科技有限公司+86-15716293042 15716293042 · [email protected]
山东西亚化学有限公司4009903999 13395398332 · [email protected]
河北贞佳新材料有限公司0319-5925599 13315915972 · [email protected]
湖北世腾化工科技有限公司19086915685 18971850150 · [email protected]
广州卡芬生物科技有限公司18029243487 2355327168 · [email protected]
BOC Sciences[email protected]
山东小野化学股份有限公司0539-6362799 20）
山东英朗化工有限公司18266343295 · [email protected]
上海万千化工有限公司18796480002 18796480002 · [email protected]
盼得（上海）国际贸易有限公司80159919 18662931292 · [email protected]
湖北东曹化学科技有限公司027-83238443 13343438265 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
珠海嘉亿生物科技有限公司18578209868 2355327026 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
武汉浩荣生物科技有限公司18186132299 18186132299 · [email protected]
武汉吉鑫益邦生物科技有限公司59768661 13297943853 · [email protected]
湖北美索伦科技有限公司13419562052 13419562052 · [email protected]
SUZHOU SENFEIDA CHEMICAL CO.,LTD+86-0512-83500002 +86-15195660023 · [email protected]
武汉卡米克科技有限公司18162538168 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
Hebei Fengmu Trading Co., Ltd.+86-15632192160 · [email protected]
Mainchem Co., Ltd.+86-86-05926210733 · [email protected]
武汉青衫合源生物科技有限公司027-18327024450 18327024450 · [email protected]
上海珅桔化工有限公司13167128868 13661427209 · [email protected]
上海药领医药科技合伙企业（有限合伙）400-6181121 18616383988 · [email protected]
武汉拉那白医药化工有限公司027-81819291; 15307151931 · [email protected]
武汉克米克生物医药技术有限公司027-87747081 18186681184 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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