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isobutyl benzyl carbinol

Chemical Structure

General Material Information

Preferred name isobutyl benzyl carbinol
Trivial Name α-(2-Methylpropyl)benzeneethanol
Short Description alpha-isobutylphenethyl alcohol
Formula C12 H18 O
CAS Number 7779-78-4
FEMA Number 2208
Flavis Number 2.065
ECHA Number 231-939-6
FDA UNII 2SBL0E1I0N
Nikkaji Number J181.792B
Beilstein Number 3243559
MDL MFCD00209515
COE Number 2031
Bio Activity Summary External link
NMR Predictor External link
JECFA Food Flavoring 827 alpha-isobutylphenethyl alcohol
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 7779-78-4 ; ALPHA-ISOBUTYLPHENETHYL ALCOHOL
Synonyms
  • 2-methyl propyl benzyl carbinol
  • 2-methylpropyl benzyl carbinol
  • 4-methyl-1-phenyl pentan-2-ol
  • 4-methyl-1-phenyl-2-pentanol
  • 4-methyl-1-phenylpentan-2-ol
  • 4-methyl-1-phenylpentan-2-ol
  • a-(2-methylpropyl)benzeneethanol
  • a-isobutylphenethyl alcohol
  • alpha-(2-methyl propyl) benzene ethanol
  • alpha-iso butyl phenethyl alcohol
  • alpha-iso butyl phenyl ethyl alcohol
  • alpha-iso butylphenethyl alcohol
  • benzeneethanol, a-(2-methylpropyl)-
  • benzyl isoamyl alcohol
  • benzyl isobutyl carbinol
  • benzylisoamyl alcohol
  • iso butyl benzyl carbinol
  • iso butylbenzylcarbinol
  • phenethyl alcohol, a-isobutyl-
  • α-isobutylphenethyl alcohol
  • Benzeneethanol, α-(2-methylpropyl)-
  • Phenethyl alcohol, α-isobutyl-
  • 2-Pentanol, 4-methyl-1-phenyl-
  • α-(2-Methylpropyl)benzeneethanol

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

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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
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB31568
FooDB:FDB008184
Export Tariff Code:2906.29.6000
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 178.27465820312
Specific gravity @ 25 °C
Pounds per Gallon 7.822 to 7.897
Specific gravity @ 20 °C
Pounds per Gallon 7.839 to 7.906
Refractive Index 1.5 to 1.51 @ 20 °C
Vapor Pressure 0.224 mmHg @ 25 °C
Flash Point TCC Value 100 °C TCC
logP (o/w) 3.23 est
Solubility
alcohol Yes
water, 234 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Green
green, floral, herbal, celery, creamy
General comment At 100.00 %. green floral herbal celery creamy
Flavor Type: Amber
warm, amber, sage clary sage, herbal, celery, oily, creamy
Mosciano, Gerard, Organoleptic Characteristics of Flavor Materials P&F 6th ed., 30, 42, (2005) At 10.00 ppm. Warm, amber sclarolide herbaceous celery-like with oily and creamy nuances

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xn N - Harmful, Dangerous for the environment.
R 22 - Harmful if swallowed.
R 36 - Irritating to eyes.
R 52/53 - Harmful to qauatic organisms, may cause long-term adverse effects in the aquatic environment.
S 02 - Keep out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/39 - Wear suitable clothing and eye/face protection.
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.
Oral/Parenteral Toxicity:
Not determined
Dermal Toxicity:
Not determined
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
Recommendation for isobutyl benzyl carbinol usage levels up to:
3.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 24.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 3.00 (μg/capita/day)
Threshold of Concern:540 (μg/person/day)
Structure Class: II
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: 15.0000050.00000
beverages(nonalcoholic): 1.0000010.00000
beverages(alcoholic): -50.00000
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -38.00000
fruit ices: -38.00000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: -54.00000
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):

Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) related to Flavouring Group Evaluation 16 (FGE.16): Aromatic ketones from chemical group 21 (Commission Regulation (EC) No 1565/2000 of 18 July 2000)
View page or View pdf

Flavouring Group Evaluation 16, Revision 1 (FGE.16Rev1)[1]: Aromatic ketones from chemical group 21- Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food
View page or View pdf

Flavouring Group Evaluation 69, (FGE.69)[1] - Consideration of aromatic substituted secondary alcohols, ketones and related esters evaluated by JECFA (57th meeting) structurally related to aromatic ketones from chemical group 21 evaluated by EFSA in FGE.16 (2006) - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food
View page or View pdf

Flavouring Group Evaluation 16, Revision 2 (FGE.16Rev2): Aromatic ketones from chemical group 21
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 69, Revision 1 (FGE.69Rev1): consideration of aromatic substituted secondary alcohols, ketones and related esters evaluated by JECFA (57th meeting), structurally related to aromatic ketones from chemical group 21 evaluated by EFSA in FGE.16Rev2
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):7779-78-4
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :62661
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
4-methyl-1-phenylpentan-2-ol
Chemidplus:0007779784
RTECS:DA0513300 for cas# 7779-78-4