1,3-octane diol, 23433-05-8

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Product(s):

Name:	octane-1,3-diol
CAS Number:	23433-05-8	3D/inchi
FDA UNII:	Search
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, Edge 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
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Pubchem Patents:	Search
PubMed:	Search
NCBI:	Search
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 mmHg @ 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/kg	maximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0):		7.00000	35.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0):		5.00000	25.00000
Edible ices, including sherbet and sorbet (03.0):		10.00000	50.00000
Processed fruit (04.1):		7.00000	35.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2):		-	-
Confectionery (05.0):		10.00000	50.00000
Chewing gum (05.3):		-	-
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0):		5.00000	25.00000
Bakery wares (07.0):		10.00000	50.00000
Meat and meat products, including poultry and game (08.0):		2.00000	10.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0):		2.00000	10.00000
Eggs and egg products (10.0):		-	-
Sweeteners, including honey (11.0):		-	-
Salts, spices, soups, sauces, salads, protein products, etc. (12.0):		5.00000	25.00000
Foodstuffs intended for particular nutritional uses (13.0):		10.00000	50.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1):		5.00000	25.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2):		10.00000	50.00000
Ready-to-eat savouries (15.0):		20.00000	100.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0):		5.00000	25.00000

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

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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 2011 (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