Basic information
- Standard SMILES
CCC(=O)CC(C)CC- InChIKey
PSBKJPTZCVYXSD-UHFFFAOYSA-N- Molecular formula
- C8H16O
- Average molar mass
- 128.21 g/mol
- Monoisotopic mass
- 128.12011513
Overview
Ethyl sec-amyl ketone appears as a clear colorless liquid with a pungent odor. Insoluble in water and partially soluble in alcohol. Vapors are denser than air and may have a narcotic effect in high concentrations. Used in making perfumes and as a solvent for nitrocellulose and vinyl resins.
Names & identifiers
- Preferred name
- 5-Methyl-3-heptanone
- IUPAC
- 5-methylheptan-3-one
- English name
- 5-Methyl-3-heptanone
- Molecular formula
- C8H16O
- Molecular weight
- 128.21
Names & synonyms
5-Methylheptan-3-one5-METHYL-3-HEPTANONE541-85-53-Heptanone, 5-methyl-3-Methyl-5-heptanoneEthyl 2-methylbutyl ketoneEthyl sec-amyl ketone2-Methylbutyl ethyl ketoneDTXSID90470479RQ13D247KNSC-100734DTXCID7027047
Show more names
5-Methyl-3-heptanone,96%AMYL ETHYL KETONE5-Methylheptan-3-on5-methyl-3-heptanonethylsec-amylketoneISOAMYL ETHYL KETONEETHYL ISOAMYL KETONE
RefChem:1073113208-793-7Ethyl amyl ketonen-Amyl ethyl ketonen-Octanone-3MFCD00009340EINECS 208-793-7NSC 100734
Database identifiers
- CAS
541-85-5- PubChem CID
- 7822
- DTXSID
DTXSID9047047- ChEBI
CHEBI:195858- UNII
- 9RQ13D247K
- EC Number
- 208-793-7
- Nikkaji
- J2.642E
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 86.6
Experimental & physicochemical properties
Chemical ClassesFlammable agents - 2nd degree
LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]
SolventsSolvents -> Ketones (<C12)
FragrancesFragrance Ingredient (5-Methyl-3-heptanone) -> IFRA transparency List
Density
0.82 (NIOSH, 2024) - Less dense than water; will float
Relative density (water = 1): 0.82
0.822 @ 20°C
0.82
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble (NIOSH, 2024)
Solubility in water, g/100ml at 20 °C: 0.3
Insoluble
Flash Point
138 °F (NIOSH, 2024)
43 °C c.c., 57.2 °C o.c.
138 °F
Boiling Point
315 °F at 760 mmHg (NIOSH, 2024)
157-162 °C
168 °C @760 [mm Hg]
315 °F
Melting Point
-70 °F (NIOSH, 2024)
-56.7 °C
-23 °C
-70 °F
Vapor DensityRelative vapor density (air = 1): 4.4
Odor ThresholdOdor Threshold Low: 5.9 [ppm]
Physicochemical properties
- Melting point
- -56.65 °C · -56.65°C
- Boiling point
- 157 · 157-162 °C (lit.)
- Density
- 0.823 g/mL · 0.823 g/mL at 25 °C (lit.)
- vapor pressure
- 2.7 hPa · 2.7 hPa (25 °C)
- refractive index
- 20 · n20/D 1.414(lit.)
- FLAVIS Number
- 7.182 · 07.182 | 5-Methylheptan-3-one
- Flash point
- 111 °F · 111 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 3 g/l · 3g/l
- form
- Colorless liquid
- color
- Colorless liquid with a fruity odor
- Odor
- 100 % · at 100.00 %. herbal sweet oily
- Odor Type
- herbal
- explosive limit
- 0.9 · 0.9-48%(V)
- Water Solubility
- 1.92 g/L · 1.92g/L at 19.9℃
- Merck
- 14 · 14,6084
- BRN
- 506345 · 506345
- Henry's Law Constant
- 1.3 x · 1.30 x 10-4 atmm3/mol at 20 °C (approximate - calculated from water solubility and vapor pressure)
- Exposure limits
- 10 ppm · ACGIH:TLV-TWA 10 ppm (52.4 mg/m3)OSHA:PEL-TWA 25 ppm (130 mg/m3)NIOSH:REL-TWA 25 ppm
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3
- InChIKey
- PSBKJPTZCVYXSD-UHFFFAOYSA-N
- SMILES
- CCC(C)CC(=O)CC
- LogP
- 2.147 at · 2.147 at 25℃
- CAS DataBase Reference
- 541 · 541-85-5(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 9 RQ13D247K · 9RQ13D247K
- EPA Substance Registry System
- 5 · 5-Methyl-3-heptanone (541-85-5)
- UNSPSC Code
- 12352115 · 12352115
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Warning
- Hazard statements
- 226 · H226-H319-H335
- Precautionary statements
- 210 · P210-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 10 · 10-36/37
- Safety Statements
- 23 · 23
- OEB
- A
- OEL
- 25 ppm · TWA: 25 ppm (130 mg/m3)
- RIDADR
- 2271 · UN 2271
- WGK Germany
- 1 · 1
- RTECS
- 7350000 · MJ7350000
- TSCA
- TSCA listed
- HS Code
- 2914 · 2914 19 90
- HazardClass
- 3 · 3
- PackingGroup
- III
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 Flam · Eye Irrit. 2Flam. Liq. 3STOT SE 3
- Toxicity
- 50 orally · LD50 orally in Rabbit: 3500 mg/kg LD50 dermal Rabbit > 16000 mg/kg
- IDLA
- 100 ppm · 100 ppm
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H226: Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P319, P337+P317, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P319, P337+P317, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Hazard information
Regulatory Information
Chemical: 3-Heptanone, 5-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
3-Heptanone, 5-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-Heptanone, 5-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 29-11-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/12277
Ethyl isoamyl ketone: Does not have an individual approval but may be used under an appropriate group standard
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
DOT LabelFlammable Liquid
Fire Hazards
Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.
Flammable. Above 43 °C explosive vapour/air mixtures may be formed.
Health Hazards
Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
CAUTION: Petroleum crude oil (UN1267) may contain TOXIC hydrogen sulphide gas.
Hazards SummaryNarcosis induced in animal inhalation studies. Animals fed 820 mg/kg/day develop evidence of peripheral neuropathy. [ACGIH] A skin, eye, and respiratory tract irritant; Inhalation of high concentrations can cause CNS depression; [ICSC]
DOT ID and Guide
2271 128
2271 128
Reactive GroupKetones
EC ClassificationSymbol: Xi; R: 10-36/37; S: (2)-23
UN ClassificationUN Hazard Class: 3; UN Pack Group: III
Reactivity AlertsHighly Flammable
Reactivity Profile
Ketones, such as ETHYL SEC-AMYL KETONE, are reactive with many acids and bases liberating heat and flammable gases (e.g., H2). The amount of heat may be sufficient to start a fire in the unreacted portion of the ketone. Ketones react with reducing agents such as hydrides, alkali metals, and nitrides to produce flammable gas (H2) and heat. Ketones are incompatible with isocyanates, aldehydes, cyanides, peroxides, and anhydrides. They react violently with aldehydes, HNO3, HNO3 + H2O2, and HClO4.
Chemical DangersReacts with oxidants, strong reducing agents and strong bases. This generates fire hazard.
Safety & protection
Fire Fighting
Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Use water spray, powder, foam, carbon dioxide. In case of fire: keep cylinder cool by spraying with water.
First Aid Measures
Fresh air, rest. Refer for medical attention.
Remove contaminated clothes. Rinse skin with plenty of water or shower.
First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.
Rinse mouth. Give one or two glasses of water to drink. Refer for medical attention .
Accidental Release Measures
· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.
· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.
First Aid
Excerpt from NIOSH Pocket Guide for 5-Methyl-3-heptanone:
General First Aid:
(General first aid procedures)
Safe StorageFireproof. Separated from strong oxidants, strong bases and strong reducing agents. Well closed.
Exposure Control and Personal Protection
· Wear positive pressure self-contained breathing apparatus (SCBA).
760.0 [ppm]
10.0 [ppm]
Nonfire Spill ResponseExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Spillage Disposal
Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Ventilation. Remove all ignition sources. Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations. Do NOT wash away into sewer.
Isolation and Evacuation
Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Immediate precautionary measure
Eye PreventionWear safety spectacles.
Fire PreventionNO open flames, NO sparks and NO smoking. Above 43 °C use a closed system, ventilation and explosion-proof electrical equipment.
Inhalation RiskA harmful contamination of the air will be reached rather slowly on evaporation of this substance at 20 °C.
Toxicology
Target OrgansEyes, skin, respiratory system, central nervous system
Adverse EffectsNeurotoxin - Acute solvent syndrome
Exposure Routes
The substance can be absorbed into the body by inhalation.
inhalation, ingestion, skin and/or eye contact
Signs and Symptoms
Cough. Dizziness. Headache. Nausea. Sore throat.
Dry skin. Redness.
Redness. Pain.
Vomiting. Further see Inhalation.
irritation eyes, skin, mucous membrane; headache; narcosis, coma; dermatitis
Toxicity DataLCLo (rat) =3,484 ppm/8H
Safety data
- OEB
- A
- OEL
- TWA: 25 ppm (130 mg/m3)
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 1
- IDLA
- 100 ppm
- tsca
- TSCA listed
- rtecs
- MJ7350000
- ridadr
- UN 2271
- hs_code
- 2914 19 90
- Toxicity
- LD50 orally in Rabbit: 3500 mg/kg LD50 dermal Rabbit > 16000 mg/kg
- risk_code
- 10-36/37
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi
- safety_code
- 23
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H226-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 3STOT SE 3
- Precautionary statements
- P210-P305+P351+P338
Chemistry & industry
Uses & manufacturing
Uses
Used as a solvent for resins; [ACGIH]
Plastic Composites Manufacturing [Category: Industry]
U.S. Production2023: 1,019 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 1 consumer products that contain 5-methylheptan-3-one in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
3-Heptanone, 5-methyl-: ACTIVE
Applications
DescriptionEthyl amyl ketone is a colorless liquid with amild, fruity odor. Molecular weight = 128.24; Boilingpoint = 157.2℃; Freezing/Melting point = - 56.7℃; Vaporpressure = 2 mmHg at 20℃; Flash point = 57℃ (oc). HazardIdentification (based on NFPA-704 M Rating System): Health0, Flammability 2, Reactivity 0. Insoluble in water
UsesSolvent for resins; organic intermediate
Uses5-Methyl-3-heptanone can be converted into the corresponding gem-dihydroperoxide using aqueous hydrogen peroxide and chlorosulfonic acid as a catalyst at room temperature.It can be reduced to its corresponding alcohol using sodium borohydride in urea/choline chloride eutectic salt.It can undergo condensation with tert-butyl-sulfinamide to form the corresponding chiral tert-butyl-sulfinyl-ketimine, which can further react with ylides derived from trimethylsulfonium iodide and S-allyl tetrahydrothiophenium bromide to form highly substituted chiral aziridines.
UsesEthyl amyl ketone is used as a solvent forvinyl resins and nitrocellulose resins.
Upstream & downstream products
Upstream raw materials
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
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Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
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HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
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Shaanxi Dideu New Materials Co. Ltd18192503167 · [email protected]
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Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
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