Butyl 3-phenylprop-2-enoate

HCID 10861

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Basic information

CAS: 538-65-8
Standard SMILES: CCCCOC(=O)C=Cc1ccccc1
InChIKey: OHHIVLJVBNCSHV-UHFFFAOYSA-N
Molecular formula: C13H16O2
Average molar mass: 204.26 g/mol
Monoisotopic mass: 204.11502975

Overview

butyl 3-phenylprop-2-enoate has been reported in Mandragora autumnalis and Mandragora officinarum with data available.

Names & identifiers

Preferred name: Butyl 3-phenylprop-2-enoate
IUPAC: butyl 3-phenylprop-2-enoate
English name: n-Butyl cinnamate
Molecular formula: C13H16O2
Molecular weight: 204.26

Names & synonyms

butyl 3-phenylprop-2-enoate3-phenyl-prop-2-enoic acid butyl esterMFCD00051560NCIOpen2_003821SCHEMBL119511OHHIVLJVBNCSHV-UHFFFAOYSA-NSY317363BUTYL CINNAMATENSC 71966eliminoxyButylcinnamatn-Butyl cinnamate

Show more names

cinnamateden-butyleButyl trans-cinnamaten-butylphenylacrylateButyl benzeneacrylatecinnamicacid,butylester

Database identifiers

CAS: 538-65-8
PubChem CID: 10861
DTXSID: DTXSID0060226

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 6
Heavy atoms: 15
Formal charge: 0
Complexity: 203

Experimental & physicochemical properties

SpringerMaterials PropertiesDielectric constant

Physicochemical properties

Boiling point: 143 · 143-144°C 12mm
Density: 1 · 1,028 g/cm3
refractive index: 1.542 · 1.5420
FEMA: 2192 · 2192 | BUTYL CINNAMATE
FLAVIS Number: 9.733 · 09.733 | Butyl cinnamate
Flash point: 90 °C · 90°C
storage temp.: 2 · 2-8°C
form: Liquid
color: Colorless to light yellow
Odor: 100 % · at 100.00 %. sweet balsam cocoa spicy fruity
Odor Type: balsamic
JECFA Number: 663 · 663
Merck: 14 · 14,2299
BRN: 2328067 · 2328067
Major Application: pharmaceutical (small molecule)
Cosmetics Ingredients Functions: PERFUMING
InChI: 1S/C13H16O2/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12/h4-10H,2-3,11H2,1H3/b10-9+
InChIKey: OHHIVLJVBNCSHV-MDZDMXLPSA-N
SMILES: O(CCCC)C(=O)\C=C\c1ccccc1
LogP: 3.83 · 3.83
CAS DataBase Reference: 538 · 538-65-8(CAS DataBase Reference)
Substances Added to Food (formerly EAFUS): BUTYL CINNAMATE
FDA 21 CFR: 172.515 · 172.515
EWG's Food Scores: 1 · 1
FDA UNII: 5 Q793M6Z5 · 05Q793M6Z5
EPA Substance Registry System: Butyl cinnamate (538-65-8)
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227-H315-H319
Precautionary statements: 210 e-P280a-P305+P351+P338-P403+P235-P501a · P210e-P280a-P305+P351+P338-P403+P235-P501a
Risk Statements: 36 · 36/38
Safety Statements: 26 · 26-36
WGK Germany: 2 · WGK 2
RTECS: 8425000 · GD8425000
TSCA: TSCA listed
HS Code: 2916399000 · 2916399000
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

wgk: WGK 2
tsca: TSCA listed
rtecs: GD8425000
hs_code: 2916399000
risk_code: 36/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36
Storage Class: 11 - Combustible Solids
Hazard statements: H227-H315-H319
Precautionary statements: P210e-P280a-P305+P351+P338-P403+P235-P501a

Chemistry & industry

Applications

UsesIt is used in fragrances.

Upstream & downstream products

Upstream raw materials

Cinnamic acid 1-Butanol

Suppliers84 total

南通润丰石油化工有限公司66017690 19952660367 · [email protected]

Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]

成都超九八生物科技有限公司13348960310 13348960310 · [email protected]

武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

Additional notes

DefinitionChEBI: Butyl cinnamate is a cinnamate ester.

Related reactions

1 records

New reaction record

HRID 18911As productuspto-grants-2010_06

Compound notes

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