EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

1,3-octane diol
1,3-propanediol, 1-pentyl-

Sponsors

Name:octane-1,3-diol
CAS Number: 23433-05-8Picture of molecule3D/inchi
Nikkaji Web:J103.153H
Beilstein Number:2069738
MDL:MFCD01711163
XlogP3-AA:1.60 (est)
Molecular Weight:146.22986000
Formula:C8 H18 O2
NMR Predictor:Predict (works with chrome or firefox)
EFSA/JECFA Comments:
Racemate.
Category:flavoring 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
Pubchem Patents:Search
FLAVIS Number:02.198 (Old)
DG SANTE Food Flavourings:02.198 octane-1,3-diol
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.98000 to 0.98600 @ 25.00 °C.
Pounds per Gallon - (est).: 8.155 to 8.205
Refractive Index:1.45200 to 1.45800 @ 20.00 °C.
Boiling Point: 254.00 to 256.00 °C. @ 760.00 mm Hg
Vapor Pressure:0.002000 mm/Hg @ 25.00 °C. (est)
Flash Point: 243.00 °F. TCC ( 117.22 °C. )
logP (o/w): 1.298 (est)
Soluble in:
 alcohol
 water, slightly
 water, 2933 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: musty
Odor Description:musty
Flavor Type: bitter
">bitter
Taste Description: bitter
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
Sigma-Aldrich
For experimental / research use only.
1,3-Octanediol analytical standard
Chemical Sources Association
Need This Item for Flavor/Food?: You can contact the Chemical Sources Association
 
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:
oral-rat LD50 > 20000 mg/kg
(Frankenfeld et al., 1975)

oral-rat LD50 > 20000 mg/kg
Journal of Agricultural and Food Chemistry. Vol. 23, Pg. 418, 1975.

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category: flavoring agents
Recommendation for 1,3-octane diol usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.0012 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 3900 (μg/person/day)
Threshold of Concern:1800 (μg/person/day)
Structure Class: I
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i).
Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0): 7.0000035.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 5.0000025.00000
Edible ices, including sherbet and sorbet (03.0): 10.0000050.00000
Processed fruit (04.1): 7.0000035.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 10.0000050.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 5.0000025.00000
Bakery wares (07.0): 10.0000050.00000
Meat and meat products, including poultry and game (08.0): 2.0000010.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 2.0000010.00000
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 5.0000025.00000
Foodstuffs intended for particular nutritional uses (13.0): 10.0000050.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 5.0000025.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 10.0000050.00000
Ready-to-eat savouries (15.0): 20.00000100.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 5.0000025.00000
 
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) on a request from the Commission related to - Flavouring Group Evaluation 10: 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 - (Commission Regulation (EC) No 1565/2000 of 18 July 2000)
View page or View pdf

Flavouring Group Evaluation 10, Revision 1 (FGE10 Rev1)[1] - 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 - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food (AFC)
View page or View pdf

Flavouring Group Evaluation 64 (FGE.64): Consideration of aliphatic acyclic diols, triols, and related substances evaluated by JECFA (57th meeting) structurally related to 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 evaluated by EFSA in FGE.10Rev1 (EFSA, 2008ab)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 92 (FGE.92): Consideration of aliphatic acyclic diols, triols, and related substances evaluated by JECFA (68th meeting) structurally related to aliphatic primary and secondary saturated and unsaturated alcohols, aldehydes, acetals, carboxylic acids and esters containing an additional oxygenated functional group and lactones evaluated by EFSA in FGE.10Rev1 (2009)
View page or View pdf

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

Scientific Opinion on Flavouring Group Evaluation 10, Revision 3 (FGE.10Rev3): 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 ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :90927
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
octane-1,3-diol
Chemidplus:0023433058
 
References:
 octane-1,3-diol
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):90927
Pubchem (sid):135048980
Pherobase:View
 
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
HMDB (The Human Metabolome Database):HMDB29359
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
For Odor
No odor group found for these
gentiana lutea root extract
FL/FR
prunus serotina bark extract
FL/FR
aldehydic
aldehydic
citronellyl oxyacetaldehyde
FL/FR
tridecanal
FL/FR
balsamic
peru balsam oil
FL/FR
peru balsam resinoid
FL/FR
terpinyl isovalerate
FL/FR
caramellic
fenugreek oleoresin
FL/FR
immortelle absolute
FL/FR
chocolate
cocoa hexenal
FL/FR
cocoa oleoresin
FL/FR
citrus
2-
heptanol
FL/FR
(+)-
nootkatone
FL/FR
bitter
orange peel oil brazil
FL/FR
cocoa
theobroma cacao extract
FL/FR
coffee
coffea arabica seed extract
FL/FR
roasted arabica
coffee bean oil
FL/FR
fatty
(E,Z,Z)-2,4,7-
tridecatrienal
FL/FR
floral
(Z)-
jasmone
FL/FR
nerol
FL/FR
terpinyl valerate
FL/FR
hay
tobacco leaf absolute
FL/FR
herbal
levisticum officinale root extract
FL/FR
incense
frankincense gum papyrifera
FL/FR
musk
dextro,laevo-
muscone
FL/FR
powdery
dibenzyl ketone
FL/FR
tea
camellia oleifera leaf extract
FL/FR
For Flavor
balsamic
peru balsam oil
FL/FR
peru balsam resinoid
FL/FR
bitter
2-
acetyl-5-methyl pyrrole
FL
amarogentin
FL
cocoa pyrazines base (mixture of pyrazines)
FL
dibenzyl ketone
FL/FR
3,4-
dihydroxybenzaldehyde
FL
frankincense gum papyrifera
FL/FR
glyceryl tributyrate
FL
methyl ethoxypyrazine
FL
paullinia cupana seed extract
FL
terpin anhydrous
FL
terpinyl isovalerate
FL/FR
theobromine
FL
(E,Z,Z)-2,4,7-
tridecatrienal
FL/FR
brown
fenugreek oleoresin
FL/FR
juglans nigra hulls extract
FL
juglans nigra shell extract
FL
chocolate
bitter
chocolate flavor
FL
bittersweet
chocolate flavor
FL
cocoa oleoresin
FL/FR
citrus
citronellyl oxyacetaldehyde
FL/FR
bitter
lemon flavor
FL
nerol
FL/FR
(+)-
nootkatone
FL/FR
bitter
orange flavor
FL
cocoa
cocoa distillates
FL
cocoa hexenal
FL/FR
theobroma cacao extract
FL/FR
coffee
coffea arabica seed extract
FL/FR
cooling
(2S,5R)-N-[4-(2-
amino-2-oxoethyl)phenyl]-5-methyl-2-(propan-2-yl)cyclohexanecarboxamide
FL
fruity
2-
heptanol
FL/FR
bitter
orange peel oil brazil
FL/FR
prunus serotina bark extract
FL/FR
terpinyl valerate
FL/FR
grassy
tobacco leaf absolute
FL/FR
green
gentiana lutea root extract
FL/FR
immortelle absolute
FL/FR
musk
dextro,laevo-
muscone
FL/FR
nutty
peanut oxazole
FL
roasted
acer spicatum bark extract
FL
roasted arabica
coffee bean oil
FL/FR
spicy
levisticum officinale root extract
FL/FR
sulfurous
2-
methyl thiophene
FL
tea
camellia oleifera leaf extract
FL/FR
waxy
tridecanal
FL/FR
woody
ginseng distillates
FL
(Z)-
jasmone
FL/FR
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 apple fruit - up to 21 mg/kg
Search PMC Picture
 apple juice - up to 95.1 mg/kg
Search PMC Picture
 pear fruit
Search Trop Picture
 
Synonyms:
 octane-1,3-diol
1,3-octanediol
 propane-1,3-diol, 1-pentyl-
1,3-propanediol, 1-pentyl-
 

Articles:

PubMed:Matrix-assisted laser desorption/ionization mass spectrometric analysis of aliphatic biodegradable photoluminescent polymers using new ionic liquid matrices.
PubMed:A novel method for the determination of total 1,3-octanediols in apple juice via 1,3-dioxanes by solid-phase microextraction and high-speed gas chromatography.
PubMed:More than a protective group: synthesis and applications of a new chiral silane.
PubMed:Novel 1,3-dioxanes from apple juice and cider.
PubMed:Metabolic profile of linoleic acid in stored apples: formation of 13(R)-hydroxy-9(Z),11(E)-octadecadienoic acid.
PubMed:Biosynthesis of R-(+)-octane-1,3-diol. Crucial role of beta-oxidation in the enantioselective generation of 1,3-diols in stored apples.
PubMed:Isolation, identification, and enantioselective synthesis of octane-1,3,7-triol: determination of its absolute configuration
PubMed:Absolute configuration of octanol derivatives in apple fruits.
 
Notes:
None found
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