alpha-AMYLCINNAMYL ACETATE

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Basic information

CAS: 7493-78-9
Standard SMILES: CCCCCC(=Cc1ccccc1)COC(C)=O
InChIKey: CMJSVJIGLBDCME-UHFFFAOYSA-N
Molecular formula: C16H22O2
Average molar mass: 246.34 g/mol
Monoisotopic mass: 246.16197994

Names & identifiers

Preferred name: alpha-AMYLCINNAMYL ACETATE
IUPAC: 2-benzylideneheptyl acetate
English name: ALPHA-N-AMYL CINNAMYL ACETATE
Molecular formula: C16H22O2
Molecular weight: 246.34

Names & synonyms

7493-78-91-Heptanol, 2-(phenylmethylene)-, acetatealpha-Amylcinnamyl acetateDTXSID80864081FEMA No. 20641-Heptanol, 2-(phenylmethylene)-, 1-acetate1-Heptanol, 2-benzylidene-, acetateVMT186NL85RefChem:1076444DTXCID70812632231-339-42-benzylideneheptyl acetate

Show more names

α-Amylcinnamyl AcetateAMYLCINNAMYLACETATEAMYL CINNAMIC ACETATEalpha-amylcinnamylacetatealpha-pentylcinnamylacetateALPHA-N-AMYL CINNAMYL ACETATE2-(Phenylmethylen)heptylacetat2-benzylidene-1-heptanoacetate2-(phenylmethylene)heptyl acetate

1-Heptanol,2-(phenylmethylene)-, 1-acetatealpha-amyl cinnamyl acetateSCHEMBL1171598CMJSVJIGLBDCME-UHFFFAOYSA-NAKOS024333647(2E)-2-pentyl-3-phenyl-2-propenyl acetateNS00045895

Database identifiers

CAS: 7493-78-9
PubChem CID: 582291
DTXSID: DTXSID80864081
EC Number: 231-339-4

Properties

Computed structural properties

XLogP: 4.9
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 8
Heavy atoms: 18
Formal charge: 0
Complexity: 262

Experimental & physicochemical properties

Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.953-0.961

Flavoring AgentsEU Flavoring substances

Solubility · 2 items

soluble in oils

miscible (in ethanol)

Boiling Point291 °C

Refractive Index1.487-1.495

Physicochemical properties

Boiling point: 329.35 °C · 329.35°C (rough estimate)
Density: 1.0594 · 1.0594 (rough estimate)
refractive index: 1.47 · 1.4700 (estimate)

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 · 3 items

This chemical does not meet GHS hazard criteria for 100% (234 of 234) of all reports.

Not Classified

Aggregated GHS information provided per 234 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 3 items

Chemical: 1-Heptanol, 2-(phenylmethylene)-, acetate

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

1-Heptanol, 2-(phenylmethylene)-, acetate: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 1-Heptanol, 2-(phenylmethylene)-, acetate: Human health tier I assessment

Hazard Classes and CategoriesNot Classified

Safety data

tsca: TSCA listed
hs_code: 2918195000
Toxicity: skn-rbt 500 mg/24H FCTXAV 14,659,76

Chemistry & industry

Uses & manufacturing

Use Classification · 2 items

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information1-Heptanol, 2-(phenylmethylene)-, 1-acetate: INACTIVE

Applications

OccurrenceHas apparently not been reported to occur in nature.

Usesα-Amylcinnamyl Acetate can be used for fragrant substances for hair cosmetics.

Preparation methods

PreparationFrom amyl cinnamic alcohol and acetic acid under azeotropic conditions

Related reactions

0 records

New reaction record

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Compound notes

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