3-octanon-1-ol
3-oxo-1-octanol
 
Notes:
Used as a food additive [EAFUS]
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3-(hydroxymethyl)heptan-2-one (Click)
CAS Number: 65405-68-7Picture of molecule
ECHA EINECS - REACH Pre-Reg: 265-739-5
FDA UNII: NWU4UN7SMJ
Nikkaji Web: J307.394G
CoE Number: 592
XlogP3-AA: 1.20 (est)
Molecular Weight: 144.21392000
Formula: C8 H16 O2
NMR Predictor: Predict (works with chrome or firefox)
Category: flavor and fragrance agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar: Search
Google Books: Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist: Search
Google Patents: Search
US Patents: Search
EU Patents: Search
IBM Patents: Obtain
Pubchem Patents: Search
JECFA Food Flavoring: 604  3-(hydroxymethyl)-2-heptanone
FEMA Number: 2804  3-oxo-1-octanol
FDA Mainterm: 3-(HYDROXYMETHYL)-2-HEPTANONE
FDA Regulation:
FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION
Subpart F--Flavoring Agents and Related Substances
Sec. 172.515 Synthetic flavoring substances and adjuvants.
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Physical Properties:
Appearance: colorless clear liquid (est)
Assay: 90.00 to 100.00 % 
Additional Assay Information: 1-hydroxy-3-octanone: 5% - 10%
Food Chemicals Codex Listed: No
Specific Gravity: 0.94500 to 0.94900 @  25.00 °C.
Pounds per Gallon - (est).: 7.863 to  7.897
Refractive Index: 1.44400 to 1.44700 @  20.00 °C.
Boiling Point: 94.00 to  96.00 °C. @ 9.00 mm Hg
Vapor Pressure: 0.016000 mm/Hg @ 25.00 °C. (est)
Flash Point: 196.00 °F. TCC ( 91.11 °C. )
logP (o/w): 1.157 (est)
Soluble in:
 alcohol
 water, very slightly
 water, 6.8e+004 mg/L @ 25 °C (est)
Insoluble in:
 water
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Organoleptic Properties:
Odor Type: herbal
Odor Strength: medium ,
recommend smelling in a 1.00 % solution or less
 fruity  herbal  spicy  
Odor Description:
at 1.00 % in dipropylene glycol. 
fruity herbal spicy
  
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Cosmetic Information:
None found
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Suppliers:
BOC Sciences
For experimental / research use only.
3-(hydroxymethyl)heptan-2-one
Parchem
3-octanon-1-ol
Chemical Sources Association
Need This Item for Flavor/Food?: You can contact the Chemical Sources Association
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Safety Information:
 
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
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Safety in Use Information:
Category: flavor and fragrance agents
Recommendation for 3-octanon-1-ol usage levels up to:
  0.0500 % in the fragrance concentrate.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 7.00 (μg/capita/day)
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. Update in publication number(s): 13
Click here to view publication 3
 average usual ppmaverage maximum ppm
baked goods: 0.600000.80000
beverages(nonalcoholic): -0.20000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: -1.00000
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -0.30000
fruit ices: -0.30000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: -0.80000
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: --
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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):
Scientific Opinion on Flavouring Group Evaluation 10, Revision 2 (FGE.10Rev2): Aliphatic primary and secondary saturated and unsaturated alcohols, aldehydes, acetals, carboxylic acids and esters containing an additional oxygenated functional group and lactones from chemical groups 9, 13 and 30
View page or View pdf
EPI System: View
EPA Substance Registry Services (TSCA): 65405-68-7
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 5362561
National Institute of Allergy and Infectious Diseases: Data
 3-(hydroxymethyl)heptan-2-one
Chemidplus: 0065405687
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References:
 3-(hydroxymethyl)heptan-2-one
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 5362561
Pubchem (sid): 135267593
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Other Information:
(IUPAC): Atomic Weights of the Elements 2009
(IUPAC): Atomic Weights of the Elements 2009 (pdf)
Videos: The Periodic Table of Videos
tgsc: Atomic Weights use for this web site
(IUPAC): Periodic Table of the Elements
FDA Everything Added to Food in the United States (EAFUS): View
HMDB (The Human Metabolome Database): HMDB36165
FooDB: FDB015019
ChemSpider: View
Read: Under the conditions of intended use - New developments in the FEMA GRAS program and the safety assessment of flavor ingredients
Read: A GRAS assessment program for flavor ingredients
Read: Sensory testing for flavorings with modifying properties. Food Technology
Read: Criteria for the safety evaluation of flavoring substances
Read: A procedure for the safety evaluation of natural flavor complexes used as ingredients in food: essential oils
Read: FEMA Expert Panel: 30 Years of safety evaluation for the flavor industry
Read: Consumption ratio and food predominance of flavoring materials
FAO: 3-(Hydroxymethyl)-2-heptanone
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Potential Blenders and core components note
 
For Odor
No odor group found for these
 calamenene 
para-menth-1-en-9-alFL/FR
aldehydic
 agrumen nitrileFR
anisic
 amyl furoateFL/FR
balsamic
 ethyl cinnamateFL/FR
 tolu balsam oilFL/FR
caramellic
 diethyl malateFL/FR
5-ethyl-2,3,4,5-tetramethyl-2-cyclohexen-1-oneFL/FR
cheesy
2-heptanoneFL/FR
earthy
3-octen-2-oneFL/FR
 spathulenol 
ethereal
 ethyl 4-pentenoateFL/FR
floral
alpha-amyl cinnamaldehydeFL/FR
 benzyl acetoneFL/FR
 benzyl formateFL/FR
 butyl tiglateFR
 cassis cyclohexeneFR
 coriander seed oilFL/FR
 dihydrojasmoneFL/FR
 dimethyl benzyl carbinyl butyrateFL/FR
 geranyl tiglateFL/FR
2-hexylidene cyclopentanoneFL/FR
 jasmin absolute egypt (from concrete)FL/FR
 menthadienyl formateFR
 methyl benzyl acetate (mixed ortho-,meta-,para-)FL/FR
 nonan-3-yl acetateFL/FR
3-nonanoneFL/FR
 rhodinyl isobutyrateFL/FR
 rose carboxylateFR
 rose undeceneFR
 terpinyl isobutyrateFL/FR
fruity
para-anisyl methyl ketoneFL/FR
para-anisyl propionateFL/FR
para-menth-1-ene-9-olFL/FR
2-methyl butyl isovalerateFL/FR
 perillyl acetateFL/FR
green
 butyl heptanoateFL/FR
isobutyl heptanoateFL/FR
isobutyl methyl ketoneFL/FR
sec-butyl-3-methyl but-2-ene thioateFL/FR
 carrot leaf oil (daucus carota ssp.maximus)FR
 hexyl tiglateFL/FR
 octanal diethyl acetalFL/FR
 privet dioxaneFR
herbal
isoamyl heptanoateFL/FR
 buchu mercaptan acetateFL/FR
 butyl levulinateFL/FR
 carvacryl methyl etherFL/FR
 chamomile propionateFR
 chamomile valerateFR
 coriander seed absoluteFL/FR
 coriander seed concreteFR
 cuminyl acetateFL/FR
 dehydroxylinalool oxideFL/FR
 herbal acetalFR
 lavender absolute bulgariaFL/FR
 lavender absolute franceFL/FR
 linalyl octanoateFL/FR
1-para-menthen-9-yl acetateFL/FR
 methyl hexyl etherFL/FR
T-muurololFL/FR
(1S,5R)-myrtenyl acetateFL/FR
3-nonanolFL/FR
 nonisyl acetateFR
curled parsley seed oilFL/FR
beta-sesquiphellandrene 
 rue flower oil colombia 
 rue oilFL/FR
 rue oil cubaFL/FR
 saffron indenoneFL/FR
 safranalFL/FR
 tagete oil CO2 extractFL/FR
 tagete oil rwandaFL/FR
 tagete oil south africaFL/FR
 tagete oil turkeyFL/FR
 tagete oil zambiaFL/FR
 thymyl methyl etherFL/FR
 tricyclodecenyl propionateFR
 viridiflorolFL/FR
minty
 betula lenta bark oil americaFL/FR
orris
 orris capronateFL/FR
spicy
isobutyl (E,E)-2,4-decadienamideFL/FR
 cadinadiene 
 carrot weed oilFL/FR
 carvacryl ethyl etherFL/FR
 cinnamaldehyde dimethyl acetalFL/FR
 cinnamyl propionateFL/FR
(-)-cubenolFL/FR
 cuminyl alcoholFL/FR
black currant bud absoluteFL/FR
 ginger oleoresin africaFL/FR
sweet marjoram oil (origanum majorana var. tenuifolium weston) cyprus 
 origanum majorana oilFL/FR
 origanum majorana oil cubaFL/FR
 origanum majorana oil moroccoFL/FR
(E)-propyl 2-furan acrylateFL/FR
woody
 patchouli absoluteFR
 
For Flavor
 
No flavor group found for these
 amyl furoateFL/FR
para-anisyl propionateFL/FR
 benzyl methyl tiglateFL
isobutyl (E,E)-2,4-decadienamideFL/FR
isobutyl heptanoateFL/FR
sec-butyl-3-methyl but-2-ene thioateFL/FR
 cadinadiene 
 calamenene 
 carvacryl ethyl etherFL/FR
 carvacryl methyl etherFL/FR
 cuminyl acetateFL/FR
 diethyl malateFL/FR
2,4-dimethyl anisoleFL
 ethyl 4-pentenoateFL/FR
5-ethyl-2,3,4,5-tetramethyl-2-cyclohexen-1-oneFL/FR
2-hexylidene cyclopentanoneFL/FR
sweet marjoram oil (origanum majorana var. tenuifolium weston) cyprus 
para-menth-1-en-9-alFL/FR
 methyl benzyl acetate (mixed ortho-,meta-,para-)FL/FR
T-muurololFL/FR
 nonan-3-yl acetateFL/FR
3-nonanolFL/FR
3-nonanoneFL/FR
beta-sesquiphellandrene 
 rhodinyl isobutyrateFL/FR
 rue flower oil colombia 
 saffron indenoneFL/FR
 spathulenol 
 terpinyl isobutyrateFL/FR
 viridiflorolFL/FR
 hexyl 3-mercaptobutanoateFL
acidic
(E)-2-hexenoic acidFL
balsamic
 ethyl cinnamateFL/FR
 tolu balsam oilFL/FR
berry
 perillyl acetateFL/FR
caramellic
5-ethyl-3,4,5,6-tetramethyl cyclohexen-2-oneFL
cheesy
2-heptanoneFL/FR
coconut
 butyl heptanoateFL/FR
creamy
3-octen-2-oneFL/FR
ethereal
 methyl hexyl etherFL/FR
floral
 cinnamyl propionateFL/FR
 dihydrojasmoneFL/FR
 dimethyl benzyl carbinyl butyrateFL/FR
 geranyl tiglateFL/FR
 jasmin absolute egypt (from concrete)FL/FR
fruity
 benzyl acetoneFL/FR
 benzyl formateFL/FR
 buchu mercaptan acetateFL/FR
1-para-menthen-9-yl acetateFL/FR
2-methyl butyl isovalerateFL/FR
(E)-propyl 2-furan acrylateFL/FR
 tagete oil CO2 extractFL/FR
 tagete oil rwandaFL/FR
 tagete oil south africaFL/FR
 tagete oil turkeyFL/FR
 tagete oil zambiaFL/FR
green
isobutyl methyl ketoneFL/FR
 carrot weed oilFL/FR
 hexyl tiglateFL/FR
 octanal diethyl acetalFL/FR
herbal
isoamyl heptanoateFL/FR
 butyl levulinateFL/FR
 coriander seed absoluteFL/FR
 coriander seed oilFL/FR
 lavender absolute bulgariaFL/FR
 lavender absolute franceFL/FR
 linalyl octanoateFL/FR
para-menth-1-ene-9-olFL/FR
 origanum majorana oilFL/FR
 orris capronateFL/FR
curled parsley seed oilFL/FR
 rue oilFL/FR
 rue oil cubaFL/FR
minty
 betula lenta bark oil americaFL/FR
musty
 thymyl methyl etherFL/FR
spicy
para-anisyl methyl ketoneFL/FR
 cinnamaldehyde dimethyl acetalFL/FR
(-)-cubenolFL/FR
 cuminyl alcoholFL/FR
black currant bud absoluteFL/FR
 ginger oleoresin africaFL/FR
 origanum majorana oil cubaFL/FR
 origanum majorana oil moroccoFL/FR
tropical
alpha-amyl cinnamaldehydeFL/FR
woody
 dehydroxylinalool oxideFL/FR
(1S,5R)-myrtenyl acetateFL/FR
 safranalFL/FR
 
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Potential Uses:
 arnicaFR
 carawayFL/FR
 cassis black currant budFL/FR
 corianderFL/FR
 ginger whiteFR
 herbalFR
 hollyberryFR
 marigold tageteFL/FR
 marjoramFL/FR
 myrtleFL/FR
 rueFL/FR
 saffronFR
 wormwood absinthiumFL/FR
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Occurrence (nature, food, other): note
 not found in nature
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Synonyms:
2-acetyl-1-hexanol
 caproyl ethanol
2-heptanone, 3-(hydroxymethyl)-
 hexanoyl ethanol
3-hydroxymethyl-2-heptanone
3-(hydroxymethyl) heptan-2-one
3-(hydroxymethyl)-2-heptanone
3-(hydroxymethyl)heptan-2-one
 ketone alcohol
 methylol methyl amyl ketone
 octan-3-on-1-ol
3-oxo-1-octanol
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