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geranyl benzoate

General Material Information

Preferred name geranyl benzoate
Trivial Name 3,7-dimethylocta-2,6-dienyl benzoate
Short Description trans-3,7-dimethyl-2,6-octadien-1-yl benzoate
Formula C17 H22 O2
CAS Number 94-48-4
CAS Number 94-48-4 (E)
FEMA Number 2511
Flavis Number 9.767
ECHA Number 202-337-0
FDA UNII B4M42WH83V
Nikkaji Number J60.346E
Beilstein Number 3119464
MDL MFCD00036513
COE Number 639
xLogP3-AA 5.10 (est)
NMR Predictor External link
JECFA Food Flavoring 860 geranyl benzoate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 94-48-4 ; GERANYL BENZOATE
Synonyms
  • benzoic acid geraniol ester
  • benzoic acid geranyl ester
  • benzoic acid, geraniol ester
  • dimethyl-2,6-octadien-1-yl benzoate
  • (E)-3,7-dimethyl-2,6-octadien-1-yl benzoate
  • trans-3,7-dimethyl-2,6-octadien-1-yl benzoate
  • (E)-3,7-dimethyl-2,6-octadiene-1-yl benzoate
  • (2E)-3,7-dimethyl-2,6-octadienyl benzoate
  • (2E)-3,7-dimethylocta-2,6-dien-1-yl benzoate
  • 3,7-dimethylocta-2,6-dienyl benzoate
  • [(2E)-3,7-dimethylocta-2,6-dienyl] benzoate
  • geraniol benzoate
  • (E)- geranyl benzoate
  • geranyl benzoate S
  • (E)- neryl benzoate
  • 2,6-octadien-1-ol, 3,7-dimethyl-, benzoate, (2E)-
  • 2,6-octadien-1-ol, 3,7-dimethyl-, benzoate, (E)-

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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Literature & References

3,7-dimethylocta-2,6-dienyl benzoate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:94-48-4
Pubchem (cid):60980
Pubchem (sid):43118291
Pherobase:View
[(2E)-3,7-dimethylocta-2,6-dienyl] benzoate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:94-48-4
Pubchem (cid):5353011
Pubchem (sid):197198
Publications by PubMed
In vivo anti-inflammatory activity of some naturally occurring O- and N-prenyl secondary metabolites.
Antiherbivore prenylated benzoic acid derivatives from Piper kelleyi.
Synthesis of 3-farnesyl salicylic acid, a novel antimicrobial from Piper multiplinervium.
Structural characterization of amorfrutins bound to the peroxisome proliferator-activated receptor γ.
Cloning and expression analysis of ten genes associated with picrosides biosynthesis in Picrorhiza kurrooa.
Contact and fumigant toxicity of Pinus densiflora needle hydrodistillate constituents and related compounds and efficacy of spray formulations containing the oil to Dermatophagoides farinae.
Sodium benzoate, a metabolite of cinnamon and a food additive, upregulates neuroprotective Parkinson disease protein DJ-1 in astrocytes and neurons.
Expression of 3-hydroxy-3-methylglutaryl-CoA reductase, p-hydroxybenzoate-m-geranyltransferase and genes of phenylpropanoid pathway exhibits positive correlation with shikonins content in arnebia [Arnebia euchroma (Royle) Johnston].
Activation of the human transient receptor potential vanilloid subtype 1 by essential oils.
Geranylation of benzoic acid derivatives by enzymatic extracts from Piper crassinervium (Piperaceae).
W7FW14F apomyoglobin amyloid aggregates-mediated apoptosis is due to oxidative stress and AKT inactivation caused by Ras and Rac.
Functional characterization of LePGT1, a membrane-bound prenyltransferase involved in the geranylation of p-hydroxybenzoic acid.
Biosynthetic origins of the isoprene units of gaudichaudianic acid in Piper gaudichaudianum (Piperaceae).
Isolation and structural determination of xerophytolic acid A, a 3-geranyl-4-hydroxybenzoate derivative from Xerophyta plicata.
In-vitro human skin penetration of the fragrance material geranyl nitrile.
Functional characterization of OsPPT1, which encodes p-hydroxybenzoate polyprenyltransferase involved in ubiquinone biosynthesis in Oryza sativa.
Geranyl N-dimethylallylanthranilate, a new compound from Esenbeckia yaaxhokob.
Electroantennographic and behavioral responses of the sphinx moth Manduca sexta to host plant headspace volatiles.
Novel anti-inflammatory compounds from Myrsine seguinii, terpeno-benzoic acids, are inhibitors of mammalian DNA polymerases.
Chemicals in laboratory room air stimulate olfactory neurons of female Bombyx mori.
3-Geranyl-4-hydroxy-5-(3'-methyl-2'-butenyl)benzoic acid as an anti-inflammatory compound from Myrsine seguinii.
Kinetics of Cdc42 membrane extraction by Rho-GDI monitored by real-time fluorescence resonance energy transfer.
Stringent structural requirements for anti-Ras activity of S-prenyl analogues.
Isoprenyl phenyl ethers from liverworts of the genus Trichocolea: cytotoxic activity, structural corrections, and synthesis.
Floral Scent Production in Clarkia (Onagraceae) (I. Localization and Developmental Modulation of Monoterpene Emission and Linalool Synthase Activity).
Characterization and mechanism of (4S)-limonene synthase, a monoterpene cyclase from the glandular trichomes of peppermint (Mentha x piperita).
Effects of olfactory stimulation with jasmin and its component chemicals on the duration of pentobarbital-induced sleep in mice.
Mechanism of the pyrophosphate migration in the enzymatic cyclization of geranyl and linalyl pyrophosphates to (+)- and (-)-bornyl pyrophosphates.
Investigation of isoprenoid benzoates and naphthoates by reversed-phase liquid chromatography. Isocratic elution characteristics of benzoates and naphthoates of C5-C20 terpenoid alcohols.
Biosynthesis of monoterpenes: preliminary characterization of bornyl pyrophosphate synthetase from sage (Salvia officinalis) and demonstration that Geranyl pyrophosphate is the preferred substrate for cyclization.
Formation of 3-hexaprenyl-4-hydroxybenzoate by matrix-free mitochondrial membrane-rich preparations of yeast.
Purification and characterization of two forms of geranyl transferase from Ricinus communis.
3-Hydroxy-3-methylglutaryl CoA reductase and mevalonate kinase of Neurospora crassa.
The purification and properties of pig liver geranyl pyrophosphate synthetase.

Other Information

(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Substances Added to Food (formerly EAFUS):View
HMDB (The Human Metabolome Database):HMDB33478
FooDB:FDB011520
Export Tariff Code:2916.31.0002
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex Yes
Molecular weight 258.36074829102
Specific gravity @ 25 °C
Pounds per Gallon 8.18 to 8.229
Refractive Index 1.516 to 1.521 @ 20 °C
Boiling Point 198 to 200°C @ 15 mm Hg
Acid Value 1 max KOH/g
Vapor Pressure 1.7E-5 mmHg @ 25 °C
Flash Point TCC Value 110 °C TCC
logP (o/w) 5.705 est
Solubility
alcohol Yes
water, 0.1831 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Balsamic
sweet, amber, ylang, rose
Odor strength medium
Substantivity > 8 hour(s) at 100.00 %
General comment At 100.00 %. sweet amber ylang rose
Can be used to extend the odor of rose and geranium compositions. Long-lasting rose, amber

Occurrences

Potential Uses

Applications
Odor purposes Amber, Apricot, Chypre, Fern, Geranium, Heather, Jasmin, Lavender, Peach, Pear, Rose, Rose red rose, Violet, Ylang ylang
Other purposes Fixer, Velvety
Cosmetic purposes Perfuming agents

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
None - None found.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
Pictogram
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Human Experience:
2 % solution: no irritation or sensitization.
Oral/Parenteral Toxicity:
oral-rat LD50 > 5000 mg/kg
Food and Cosmetics Toxicology. Vol. 12, Pg. 887, 1974.

Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg
Food and Cosmetics Toxicology. Vol. 12, Pg. 887, 1974.

Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavor and fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
limits in the finished product for - "leave on the skin contact":
0.5000 % Recommendation.
limits in the finished product for - "wash off the skin contact":
0.5000 % Recommendation.
limits in the finished product for - "no skin contact":
4.0000 % Recommendation.
Recommendation for geranyl benzoate usage levels up to:
4.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 3.40 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 0.03 (μg/capita/day)
Structure Class: I
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library
publication number: 3
Click here to view publication 3
average usual ppmaverage maximum ppm
baked goods: -0.50000
beverages(nonalcoholic): 0.100000.13000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: 0.160000.25000
fruit ices: 0.160000.25000
gelatins / puddings: -0.50000
granulated sugar: --
gravies: --
hard candy: -0.50000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: --
sugar substitutes: --
sweet sauces: --

Safety references

European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

European Food Safety Authority (EFSA) reference(s):

Flavouring Group Evaluation 54, Revision 1 (FGE.54Rev1): Consideration of benzyl derivatives evaluated by JECFA (57th meeting) structurally related to benzyl alcohols, benzaldehydes, a related acetal, benzoic acids and related esters evaluated by EFSA in FGE.20Rev1 (2009)
View page or View pdf

Flavouring Group Evaluation 202: 3-Alkylated aliphatic acyclic alpha,beta-unsaturated aldehydes and precursors with or without additional double bonds from chemical subgroup 1.1.3 of FGE.19[1]
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):94-48-4
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :60980
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
3,7-dimethylocta-2,6-dienyl benzoate
Chemidplus:0000094484
RTECS:RG5925300 for cas# 94-48-4
[(2E)-3,7-dimethylocta-2,6-dienyl] benzoate