heptyl 2-methyl butyrate, 50862-12-9

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Product(s):
50862-12-9 Heptyl 2-methylbutyrate

Chemical sources Association Inc

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Need This Item for Flavor? You can contact the Chemical Sources Association.
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Product(s):

CAS Number:	50862-12-9	3D/inchi
ECHA EINECS - REACH Pre-Reg:	256-811-7
FDA UNII:	Search
Nikkaji Web:	J504.903B
CoE Number:	10668
XlogP3-AA:	4.40 (est)
Molecular Weight:	200.32168000
Formula:	C12 H24 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
EU Patents:	Search
Pubchem Patents:	Search
PubMed:	Search
NCBI:	Search
DG SANTE Food Flavourings:	09.387 heptyl 2-methylbutyrate

Physical Properties:

Appearance:	colorless clear liquid (est)
Assay:	95.00 to 100.00
Food Chemicals Codex Listed:	No
Specific Gravity:	0.85400 to 0.86000 @ 25.00 °C.
Pounds per Gallon - (est).:	7.106 to 7.156
Refractive Index:	1.41800 to 1.42400 @ 20.00 °C.
Boiling Point:	231.00 to 232.00 °C. @ 760.00 mm Hg
Vapor Pressure:	0.061000 mmHg @ 25.00 °C. (est)
Flash Point:	201.00 °F. TCC ( 93.89 °C. )
logP (o/w):	4.775 (est)
Soluble in:
	alcohol
	water, 4.064 mg/L @ 25 °C (est)
Insoluble in:
	water
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isoamyl 2-methyl butyrate
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bornyl 2-methyl butyrate
butyl 2-methyl butyrate
isobutyl 2-methyl butyrate
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ethyl 2-hydroxy-2-methyl butyrate
(±)-ethyl 3-acetoxy-2-methyl butyrate
(±)-ethyl 3-hydroxy-2-methyl butyrate
ethyl 2-methyl butyrate
furfuryl 2-methyl butyrate
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(E)-2-hexen-1-yl 2-methyl butyrate
(Z)-3-hexen-1-yl 2-methyl butyrate
3-hexen-1-yl 2-methyl butyrate
hexyl 2-methyl butyrate
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Organoleptic Properties:

Odor Type: fruity

fruity apple

Odor Description:at 100.00 %. fruity apple

Odor and/or flavor descriptions from others (if found).

Cosmetic Information:

None found

Suppliers:

BOC Sciences

For experimental / research use only.

Heptyl 2-methylbutyrate

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:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in Use Information:

Category:
flavoring agents
Recommendation for heptyl 2-methyl butyrate 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):		2300 (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):		-	-
Non-alcoholic ("soft") beverages, excl. dairy products (14.1):		-	-
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):

Flavouring Group Evaluation 1, Revision 1 (FGE.01Rev 1): Branched-chain aliphatic saturated aldehydes, carboxylic acids and related esters of primary alcohols and branched-chain carboxylic acids from chemical groups 1 and 2 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) on a request from the Commission
View page or View pdf

Flavouring Group Evaluation 01 Rev2 (FGE.01 Rev2): Branched-chain aliphatic saturated aldehydes, carboxylic acids and related esters of primary alcohols and branched-chain carboxylic acids from chemical groups 1 and 2
View page or View pdf

EPI System: View

AIDS Citations:Search

Cancer Citations:Search

Toxicology Citations:Search

EPA ACToR:Toxicology Data

EPA Substance Registry Services (SRS):Registry

Laboratory Chemical Safety Summary :546235

National Institute of Allergy and Infectious Diseases:Data

heptyl 2-methylbutanoate

Chemidplus:0050862129

References:

	heptyl 2-methylbutanoate
NIST Chemistry WebBook:	Search Inchi
Pubchem (cid):	546235
Pubchem (sid):	135212374
Flavornet:	50862-12-9

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):	Search
FooDB:	FDB029726
Typical G.C.
VCF-Online:	VCF Volatile Compounds in Food
ChemSpider:	View