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

5-methyl-3-heptanone
3-heptanone, 5-methyl-

Sponsors

Name:5-methylheptan-3-one
CAS Number: 541-85-5Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:208-793-7
FDA UNII:9RQ13D247K
Nikkaji Web:J2.642E
Beilstein Number:0506345
MDL:MFCD00009340
XlogP3-AA:2.20 (est)
Molecular Weight:128.21472000
Formula:C8 H16 O
BioActivity Summary:listing
NMR Predictor:Predict (works with chrome or firefox)
Name:(5R)-5-methylheptan-3-one
CAS Number: 541-85-5 (R)Picture of molecule3D/inchi
FDA UNII:R1B57M585J
Nikkaji Web:J56.325K
XlogP3-AA:2.20 (est)
Molecular Weight:128.21472000
Formula:C8 H16 O
NMR Predictor:Predict (works with chrome or firefox)
Name:(5S)-5-methylheptan-3-one
CAS Number: 541-85-5 (S)Picture of molecule3D/inchi
FDA UNII:Q4YD7AE57C
Nikkaji Web:J56.324B
XlogP3-AA:2.20 (est)
Molecular Weight:128.21472000
Formula:C8 H16 O
NMR Predictor:Predict (works with chrome or firefox)
EFSA/JECFA Comments:
Racemate.
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
Pubchem Patents:Search
PubMed:Search
NCBI:Search
FLAVIS Number:07.182 (Old)
DG SANTE Food Flavourings:07.182 5-methylheptan-3-one
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.81600 to 0.82400 @ 25.00 °C.
Pounds per Gallon - (est).: 6.790 to 6.857
Refractive Index:1.41800 to 1.42400 @ 20.00 °C.
Boiling Point: 158.00 °C. @ 760.00 mm Hg
Vapor Pressure:2.444000 mm/Hg @ 25.00 °C. (est)
Flash Point: 111.00 °F. TCC ( 43.89 °C. )
logP (o/w): 2.350 (est)
Soluble in:
 alcohol
 water, 1371 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: herbal
Odor Strength:medium ,
recommend smelling in a 10.00 % solution or less
herbal sweet oily
Odor Description:at 100.00 %. herbal sweet oily
Flavor Type: fruity
fruity citrus
Taste Description: fruity citrus
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
CosIng:cosmetic data
Cosmetic Uses: perfuming agents
 
Suppliers:
BOC Sciences
For experimental / research use only.
5-METHYL-3-HEPTANONE 95%
EMD Millipore
For experimental / research use only.
5-Methyl-3-heptanone
ExtraSynthese
For experimental / research use only.
5-Methyl-3-heptanone (GC) ≥98%
Lluch Essence
5-METHYL 3-HEPTANONE
Moellhausen
5-METHYL HEPTAN-3-ONE
Odor: fresh, fruity, somewhat burnt
Flavor: fresh, somewhat fruity and citrusy
Penta International
5-METHYL-3-HEPTANONE
Santa Cruz Biotechnology
For experimental / research use only.
5-Methyl-3-heptanone
Sigma-Aldrich: Aldrich
For experimental / research use only.
5-Methyl-3-heptanone ≥94% (GC)
Synerzine
5-Methyl-3-heptanone
TCI AMERICA
For experimental / research use only.
5-Methyl-3-heptanone >95.0%(GC)
 
Safety Information:
Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 10 - Flammable.
R 36/37 - Irritating to eyes and respiratory system.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
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 37/39 - Wear suitable gloves 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:
oral-rat LD50 3500 mg/kg
(Kennedy & Graepel, 1991)

oral-mouse LD50 3800 mg/kg
(Kennedy & Graepel, 1991)

oral-guinea pig LD50 2500 mg/kg
(Kennedy & Graepel, 1991)

oral-guinea pig LD50 2500 mg/kg
Biochemical Pharmacology. Vol. 16, Pg. 631, 1967.

oral-mouse LD50 3800 mg/kg
Shell Chemical Company. Unpublished Report. Vol. -, Pg. 6, 1961.

oral-rat LD50 3500 mg/kg
Shell Chemical Company. Unpublished Report. Vol. -, Pg. 6, 1961.

Dermal Toxicity:
skin-rabbit LD50 > 16000 mg/kg
Shell Chemical Company. Vol. MSDS

skin-rabbit LD50 > 16000 mg/kg
Shell Chemical Company. Vol. MSDS

Inhalation Toxicity:
inhalation-mouse LCLo 3484 ppm/4H
Shell Chemical Company. Unpublished Report. Vol. -, Pg. 6, 1961.

inhalation-rat LCLo 3484 ppm/8H
Shell Chemical Company. Unpublished Report. Vol. -, Pg. 6, 1961.

 
Safety in Use Information:
Category: flavor and fragrance agents
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.32 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 1600 (μg/person/day)
Threshold of Concern:540 (μg/person/day)
Structure Class: II
 
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): 3.0000015.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 2.0000010.00000
Edible ices, including sherbet and sorbet (03.0): 3.0000015.00000
Processed fruit (04.1): 2.0000010.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 4.0000020.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 2.0000010.00000
Bakery wares (07.0): 5.0000025.00000
Meat and meat products, including poultry and game (08.0): 1.000005.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 1.000005.00000
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 2.0000010.00000
Foodstuffs intended for particular nutritional uses (13.0): 3.0000015.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 2.0000010.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 4.0000020.00000
Ready-to-eat savouries (15.0): 5.0000025.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 2.0000010.00000
 
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) related to Flavouring Group Evaluation 7 (FGE.07): Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5
View page or View pdf

Flavouring Group Evaluation 63 (FGE.63): Consideration of aliphatic secondary alcohols, ketones and related esters evaluated by JECFA (59th meeting) structurally related to saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids evaluated by EFSA in FGE.07 (2005) (Commission Regulation (EC) No 1565/2000 of 18 July 2000)
View page or View pdf

Flavouring Group Evaluation 7, Revision 1 (FGE.07Rev1): Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5 (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 7, Revision 2 (FGE.07Rev2) : Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5
View page or View pdf

Flavouring Group Evaluation 7, Revision 3 (FGE.07Rev3): Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 7, Revision 4 (FGE.07Rev4): Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 7, Revision 5 (FGE.07Rev5): saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5
View page or View pdf

EPI System: View
NIOSH International Chemical Safety Cards:search
NIOSH Pocket Guide:search
EPA Substance Registry Services (TSCA):541-85-5
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :7822
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 2271
WGK Germany:1
5-methylheptan-3-one
Chemidplus:0000541855
RTECS:541-85-5
(5R)-5-methylheptan-3-one
(5S)-5-methylheptan-3-one
 
References:
 5-methylheptan-3-one
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:541-85-5
Pubchem (cid):7822
Pubchem (sid):134976138
 (5R)-5-methylheptan-3-one
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:541-85-5
Pubchem (cid):6566014
Pubchem (sid):43216244
 (5S)-5-methylheptan-3-one
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:541-85-5
Pubchem (cid):1715061
Pubchem (sid):40891518
 
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):Search
FooDB:FDB006154
Export Tariff Code:2914.19.0000
Haz-Map:View
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
For Odor
anisic
amyl furoate
FL/FR
balsamic
benzophenone
FR
burnt
lepidine
FL/FR
caramellic
maltol
FL/FR
citrus
litsea cubeba oil terpeneless
FL/FR
fatty
(E,Z,Z)-2,4,7-
tridecatrienal
FL/FR
floral
alpha-
amyl cinnamaldehyde
FL/FR
boronia absolute
FL/FR
citronellol
FL/FR
citronellyl propionate
FL/FR
(E)-
citronellyl tiglate
FL/FR
dihydroisojasmonate methyl ester
FR
geranyl formate
FL/FR
geranyl isobutyrate
FL/FR
herbal pyran
FR
hexahydrofarnesyl acetone
FL/FR
alpha-
hexyl cinnamaldehyde
FL/FR
linalyl butyrate
FL/FR
linalyl propionate
FL/FR
methyl dihydrojasmonate
FL/FR
(E)-
nerolidol
FL/FR
nerolidol
FL/FR
fruity
iso
amyl nonanoate
FL/FR
iso
butyl 2-methyl butyrate
FL/FR
alpha,alpha-
dimethyl benzyl isobutyrate
FL/FR
dodecyl isobutyrate
FL/FR
(R)-(-)-2-
heptanol
FL/FR
heptyl isobutyrate
FL/FR
hexyl valerate
FL/FR
octyl octanoate
FL/FR
green
cognac heptanone
FL/FR
(Z)-3-
hexen-1-ol
FL/FR
hexyl tiglate
FL/FR
3-
phenyl propionaldehyde
FL/FR
iso
propyl decanoate
FL/FR
herbal
alpha-
amyl cinnamyl formate
FL/FR
musk
musk nonane
FR
oily
petal pyranone
FL/FR
spicy
myrcene
FR
woody
woody acetate
FR
For Flavor
No flavor group found for these
alpha-
amyl cinnamyl formate
FL/FR
amyl furoate
FL/FR
dodecyl isobutyrate
FL/FR
(R)-(-)-2-
heptanol
FL/FR
hexyl valerate
FL/FR
5-
methyl hexanoic acid
FL
octyl octanoate
FL/FR
3-
pentanol
FL
iso
propyl decanoate
FL/FR
berry
berry
heptyl isobutyrate
FL/FR
bitter
(E,Z,Z)-2,4,7-
tridecatrienal
FL/FR
caramellic
maltol
FL/FR
citrus
cognac heptanone
FL/FR
floral
citronellol
FL/FR
citronellyl propionate
FL/FR
geranyl isobutyrate
FL/FR
lepidine
FL/FR
linalyl butyrate
FL/FR
methyl dihydrojasmonate
FL/FR
fruity
boronia absolute
FL/FR
iso
butyl 2-methyl butyrate
FL/FR
(E)-2-
decenoic acid
FL
alpha,alpha-
dimethyl benzyl isobutyrate
FL/FR
green
(E)-
citronellyl tiglate
FL/FR
2-
ethyl-5-methyl thiophene
FL
geranyl formate
FL/FR
hexahydrofarnesyl acetone
FL/FR
(Z)-3-
hexen-1-ol
FL/FR
hexyl tiglate
FL/FR
nerolidol
FL/FR
(E)-
nerolidol
FL/FR
3-
phenyl propionaldehyde
FL/FR
sorbyl acetate
FL
herbal
linalyl propionate
FL/FR
lemon
litsea cubeba oil terpeneless
FL/FR
oily
petal pyranone
FL/FR
spicy
cumin oleoresin
FL
tropical
alpha-
amyl cinnamaldehyde
FL/FR
malibu moment flavor
FL
waxy
alpha-
hexyl cinnamaldehyde
FL/FR
winey
iso
amyl nonanoate
FL/FR
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 cardamom fruit
Search Trop Picture
 cardamom seed
Search Trop Picture
 lavandin oil grosso @ 0.14%
Data GC Search Trop Picture
 lemon leaf oil
Search Trop Picture
 lemongrass oil - 14,300 mg/kg
Search Trop Picture
 papaya fruit - 0.02 mg/kg
Search Trop Picture
 pennyroyal oil @ 0.50%
Data GC Search Trop Picture
 peppermint leaf
Search Trop Picture
 peppermint oil
Search Trop Picture
 petitgrain lemon oil
Search Trop Picture
 tomato
Search Trop Picture
 
Synonyms:
sec-amyl ethyl ketone
 ethyl 2-methyl butyl ketone
 ethyl 2-methylbutyl ketone
 ethyl sec-amyl ketone
 ethyl sec-amylketone
3-heptanone, 5-methyl-
 ketone, ethyl 2-methylbutyl
2-methyl butyl ethyl ketone
5-methyl heptan-3-one
 methyl heptanone
5-methyl-3-heptanone
3-methyl-5-heptanone
5-methyl-heptan-3-one
2-methylbutyl ethyl ketone
5-methylheptan-3-one
 methylheptanone
 
 
Notes:
None found
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