Basic information
- CAS
5870-93-9- Standard SMILES
CCCCCCCOC(=O)CCC- InChIKey
JPQHLIYIQARLQM-UHFFFAOYSA-N- Molecular formula
- C11H22O2
- Average molar mass
- 186.29 g/mol
- Monoisotopic mass
- 186.16197994
Overview
Heptyl butyrate is a fatty acid ester.
Names & identifiers
- Preferred name
- Heptyl butyrate
- IUPAC
- heptyl butanoate
- English name
- HEPTYL BUTYRATE
- Molecular formula
- C11H22O2
- Molecular weight
- 186.29
Names & synonyms
Show more names
Database identifiers
- CAS
5870-93-9- PubChem CID
- 62592
- DTXSID
DTXSID0042038- ChEMBL
CHEMBL3186512- ChEBI
CHEBI:179373- UNII
- 6YF38H29F1
- EC Number
- 227-526-5
- Nikkaji
- J115.074J
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 9
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 121
Experimental & physicochemical properties
Solubility
slightly
soluble in alcohol, propylene glycol; insoluble in water
(in ethanol)
Boiling Point
225.00 to 226.00 °C. @ 760.00 mm Hg
226 °C
Physical Description
Liquid
colourless liquid with a camomile odour
Physicochemical properties
- Melting point
- 58 °C · −58 °C(lit.)
- Boiling point
- 225 · 225-226 °C(lit.)
- Density
- 0.864 g/mL · 0.864 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.4215(lit.)
- FEMA
- 2549 · 2549 | HEPTYL BUTYRATE
- FLAVIS Number
- 9.166 · 09.166 | Heptyl butyrate
- Flash point
- 195 °F · 195 °F
- storage temp.
- Store at room temperature
- solubility
- Almost insoluble in water, soluble in alcohol, Propylene glycol and oils
- form
- liquid
- Specific Gravity
- 0.88 · 0.88
- color
- Colorless
- Odor
- 100 % · at 100.00 %. fruity tropical chamomile green tea sweet floral clean
- Odor Type
- fruity
- biological source
- synthetic
- Thermal Conductivity
- 0.139 W/ · 0.139 W/(m·K) at 25 ℃
- JECFA Number
- 154 · 154
- Major Application
- flavors and fragrances
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C11H22O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h3-10H2,1-2H3
- InChIKey
- JPQHLIYIQARLQM-UHFFFAOYSA-N
- SMILES
- CCCCCCCOC(=O)CCC
- LogP
- 4.43 · 4.43
- CAS DataBase Reference
- 5870 · 5870-93-9(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- HEPTYL BUTYRATE
- FDA 21 CFR
- 172.515 · 172.515
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 6 YF38H29F1 · 6YF38H29F1
- EPA Substance Registry System
- Heptyl butyrate (5870-93-9)
- UNSPSC Code
- 12164502 · 12164502
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H227
- Precautionary statements
- 210 · P210-P264-P270-P280-P301+P312-P330-P370+P378-P403+P235-P501
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- WGK Germany
- 2 · 2
- RTECS
- 7876000 · EK7876000
- TSCA
- TSCA listed
- Storage Class
- 10 · 10 - Combustible liquids
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 98.9% (91 of 92) of all reports.
Not Classified
Aggregated GHS information provided per 92 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Butanoic acid, heptyl ester
Heptyl butyrate: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- EK7876000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H227
- Precautionary statements
- P210-P264-P270-P280-P301+P312-P330-P370+P378-P403+P235-P501
Chemistry & industry
Pharmacology
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Applications
DescriptionHeptyl cinnamate has a green, leafy odor with a secondary hyacinth note. Heptyl cinnamate is prepared by esterification of nheptanol with cinnamic acid.
OccurrenceReported found in fresh apple, grilled beef, fresh plum, plumcot and babaco fruit (Carica pentagona Heilborn)
Usescould find use in perfume compositions, but it is rarely mentioned as a perfume material. It introduces interesting nuances in fruity-green topnote complexes for Chypre or Aldehyde-types, and it can be used as a modifier in “Cucumber”’ odor, sometimes called for in certain cosmetic preparations. It blends excellently with Clary Sage and with the new American Mentha citrata oils (Todd # 664 in particular). In flavor compositions, this ester adds freshness and fruity-green aroma to imitation Raspbemy, Apricot, Melon, Plum, and in floral and Violet type flavors. The concentration used is normally very low, about 0.5 to 3 ppm in the finished product.
Preparation methods
PreparationFrom n-heptyl alcohol and butyric acid in the presence of HCl.
Upstream & downstream products
Upstream raw materials
Suppliers75 total
Additional notes
DefinitionChEBI: Heptyl butyrate is a fatty acid ester.
Related reactions
No reaction records under the current filter.
Compound notes
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