Basic information
- CAS
103-58-2- Standard SMILES
CC(C)C(=O)OCCCc1ccccc1- InChIKey
VBTAKMZSMFMLGT-UHFFFAOYSA-N- Molecular formula
- C13H18O2
- Average molar mass
- 206.28 g/mol
- Monoisotopic mass
- 206.13067981
Overview
3-phenyl propyl isobutyrate has been reported in Chamaemelum nobile with data available.
Names & identifiers
- Preferred name
- 3-Phenylpropyl isobutyrate
- IUPAC
- 3-phenylpropyl 2-methylpropanoate
- English name
- 3-PHENYLPROPYL ISOBUTYRATE
- Molecular formula
- C13H18O2
- Molecular weight
- 206.28
Names & synonyms
3-Phenylpropyl isobutyrate103-58-23-Phenylpropyl 2-methylpropanoateHydrocinnamyl isobutyrate3-phenyl propyl isobutyrateHydrocinnamyl 2-methylpropanoateISOBUTYRIC ACID, 3-PHENYLPROPYL ESTERFEMA No. 2893Propanoic acid, 2-methyl-, 3-phenylpropyl esterY9O48YFN18NSC-404455DTXSID7059276
Show more names
FEMA 28933-phenylpropylTyrosine Impurity 273-Phenylpropylisobutyrat3-PHENYLPROPYL ISOBUTYRATE 98+%3-Phenylpropyl isobutyrate(kosher)
RefChem:504794DTXCID2032764203-125-0Phenylpropyl isobutyrateIsobutyric Acid 3-Phenylpropyl EsterMFCD00082227Phenylpropyl iso-butyrateWLN: 1Y1&VO3R
Database identifiers
- CAS
103-58-2- PubChem CID
- 7662
- DTXSID
DTXSID7059276- UNII
- Y9O48YFN18
- EC Number
- 203-125-0
- Nikkaji
- J36.972A
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 181
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (3-Phenylpropyl isobutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.975-0.981
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in oils
miscible (in ethanol)
Boiling Point
282.00 °C. @ 760.00 mm Hg
258 °C
Refractive Index1.483-1.493
Physical DescriptionColourless liquid, fruity-balsamic sweet odour
Physicochemical properties
- Melting point
- -60 °C · -60 °C
- Boiling point
- 282 °C · 282 °C (lit.)
- Density
- 0.979 g/mL · 0.979 g/mL at 25 °C (lit.)
- FEMA
- 2893 · 2893 | 3-PHENYLPROPYL ISOBUTYRATE
- refractive index
- 20 · n20/D 1.486(lit.)
- FLAVIS Number
- 9.428 · 09.428 | 3-Phenylpropyl isobutyrate
- Flash point
- 230 °F · >230 °F
- solubility
- Almost insoluble in water, soluble in alcohol and oils
- form
- clear liquid
- color
- Colorless to Almost colorless
- Odor
- Fruity-balsamic, tenacious, but refreshingly sweet odor
- Odor Type
- fruity
- biological source
- synthetic
- JECFA Number
- 640 · 640
- Major Application
- flavors and fragrances
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C13H18O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3
- InChIKey
- VBTAKMZSMFMLGT-UHFFFAOYSA-N
- SMILES
- CC(C)C(=O)OCCCc1ccccc1
- LogP
- 3.75 · 3.75
- CAS DataBase Reference
- 103 · 103-58-2
- Substances Added to Food (formerly EAFUS)
- 3 · 3-PHENYLPROPYL ISOBUTYRATE
- FDA 21 CFR
- 172.515 · 172.515
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 9 O48YFN18 · Y9O48YFN18
- EPA Substance Registry System
- 3 · 3-Phenylpropyl isobutyrate (103-58-2)
- UNSPSC Code
- 12164502 · 12164502
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
- PPE
- Eyeshields, Gloves
- Safety Statements
- 24 · 24/25
- WGK Germany
- 2 · 2
- RTECS
- 5440000 · NQ5440000
- TSCA
- TSCA listed
- HS Code
- 2915.9 · 2915.90.2000
- Storage Class
- 10 · 10 - Combustible liquids
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
This chemical does not meet GHS hazard criteria for 100% (235 of 235) of all reports.
Not Classified
Aggregated GHS information provided per 235 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Propanoic acid, 2-methyl-, 3-phenylpropyl ester
Regulation (EC) No 1831/2003 (amended)
Propanoic acid, 2-methyl-, 3-phenylpropyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Propanoic acid, 2-methyl-, 3-phenylpropyl ester: Environment tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- NQ5440000
- hs_code
- 2915.90.2000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPropanoic acid, 2-methyl-, 3-phenylpropyl ester: ACTIVE
Applications
Uses3-Phenylpropyl isobutyrate finds some use in Jasmin compositions, partly as a modifier for Benzyl-isobutyrate, partly as a supporting note for fruity-balsarnic ingredients. It works well with Styrax, which tends to produce a rather "dead" note in floral compositions.3-Phenylpropyl isobutyrate also finds use in flavor compositions, mainly in imitation Apple, Apricot, Peach, Pear, Pineapple, Plum, Quince, etc. and the concentration used is equivalent to about 1 to 5 ppm in the finished product.
General Description3-Phenylpropyl isobutyrate belongs to the cinnamyl phenylpropyl group of fragrance materials. It is the key volatile constituent of Roman camomile essential oil.
Preparation methods
PreparationBy esterification of hydrocinnamic alcohol with n-butyric acid.
Suppliers48 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
清宁生物（江苏博泉生物科技有限公司）王 19352250998 13160238781 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
吉良化学21-62165282 · [email protected]
上海泰坦科技股份有限公司4006009262 13023226327 · [email protected]
湖北微斯汀科技有限公司027-61182895 13367240285 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13376591640 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
陕西麟邦实业有限公司17709134430 · [email protected]
天成化工(江苏)有限公司0512-66387919 18662433356 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
广东翁江化学试剂有限公司0751-2886766 13927870850 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
安那莱（齐河）新材料科技有限公司18600642180（微信同） 13391601435 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
BOC Sciences[email protected]
Shanghai Acmec Biochemical Technology Co., Ltd.+86-18621343501 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
上海易恩化学技术有限公司400-400-1332688 18019345275 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
TCI Chemicals (India) Pvt. Ltd.[email protected]
Aladdin Scientific[email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
SHANGHAI KEAN TECHNOLOGY CO., LTD.+8613817748580 · [email protected]
湖北美索伦科技有限公司13419562052 13419562052 · [email protected]
ANHUI BYERSEN BIOTECH CO. LTD+8617355064950 · [email protected]
上海先臣化工有限公司+86-021-64606569 +86-18049800532 · [email protected]
Hebei Fengmu Trading Co., Ltd.+86-15632192160 · [email protected]
上海捷世凯生物科技有限公司021-57520305 13795461237 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
烟台盛凯伦化学科技有限公司开发区第一分公司13356901049 · [email protected]
上海鼓臣生物技术有限公司021-34675735 19147740836 · [email protected]
Shaanxi Dideu Medichem Co. Ltd+86-17392712779 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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