Basic information
- CAS
126-64-7- Standard SMILES
C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1- InChIKey
BTJXBZZBBNNTOV-UHFFFAOYSA-N- Molecular formula
- C17H22O2
- Average molar mass
- 258.35 g/mol
- Monoisotopic mass
- 258.16197994
Overview
Linalyl benzoate is a monoterpenoid.
Names & identifiers
- Preferred name
- Linalyl benzoate
- IUPAC
- 3,7-dimethylocta-1,6-dien-3-yl benzoate
- English name
- LINALYL BENZOATE
- Molecular formula
- C17H22O2
- Molecular weight
- 258.36
Names & synonyms
Linalyl benzoate126-64-7Linalool, benzoateBenzoic acid linalool esterBENZOIC ACID, LINALYL ESTERFEMA No. 26381,6-Octadien-3-ol, 3,7-dimethyl-, benzoate1,6-Octadien-3-ol, 3,7-dimethyl-, 3-benzoate3,7-Dimethyl-1,6-octadien-3-yl benzoateDTXSID20471912ADP7IT9Y3NSC-71926
Show more names
FEMA 2638FEMA 2635LinalylbenzoatLinallyl benzoatebenzoicacid,linalylesterLinalyl benzoate USP/EP/BP6-octadien-3-ol,3,7-dimethyl-benzoate3,7-dimethyl-1,6-octadien-3-ylbenzoate
DTXCID0027191RefChem:799205204-796-23,7-dimethylocta-1,6-dien-3-yl benzoateLinalol benzoate1,5-Dimethyl-1-vinyl-4-hexen-1-yl benzoate4-Hexen-1-ol, 1,5-dimethyl-1-vinyl-, benzoateMFCD00048302
Database identifiers
- CAS
126-64-7- PubChem CID
- 31353
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 333
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Linalyl benzoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.978-0.999
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
263.00 °C. @ 760.00 mm Hg
263 °C
Refractive Index1.505-1.526
Physical Description
Liquid
yellowish to amber liquid with a heavy, floral, balsamic, fruity odour
Physicochemical properties
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 18.9% (314 of 1660) of reports.
Warning
H319 (81.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 1660 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 1,6-Octadien-3-ol, 3,7-dimethyl-, benzoate
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
1,6-Octadien-3-ol, 3,7-dimethyl-, benzoate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Simple esters of linalool: Human health tier II assessment
Hazard Classes and CategoriesEye Irrit. 2 (81.1%)
Safety data
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DH3300000
- Toxicity
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg(Moreno, 1973).
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319
- Precautionary statements
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
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 Information1,6-Octadien-3-ol, 3,7-dimethyl-, 3-benzoate: ACTIVE
Applications
DescriptionLinalyl benzoate has a heavy odor reminiscent of genet, bergamc and lily. It may be prepared from linalool and benzoyl chloride the presence of pyridine.
OccurrenceReported found in the essential oils of ylang-ylang and tuberose; also in mushrooms.
UsesLINALYL BENZOATE is used as fragrances. Primarily used in various floral fragrances and citrus, mixed fruit, and berry fragrances.
Preparation methods
PreparationFrom linalool and benzoyl chloride in the presence of tuberose.
Upstream & downstream products
Upstream raw materials
Suppliers22 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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