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Ethyl iso-amyl ketone

HCID 12210
NotesReactions
Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
624-42-0
Standard SMILES
CCC(=O)CCC(C)C
InChIKey
CCCIYAQYQZQDIZ-UHFFFAOYSA-N
Molecular formula
C8H16O
Average molar mass
128.21 g/mol
Monoisotopic mass
128.12011513

Overview

6-Methylheptan-3-one is a ketone.

Names & identifiers

Preferred name
Ethyl iso-amyl ketone
IUPAC
6-methylheptan-3-one
English name
2-Methyl-5-heptanone
Molecular formula
C8H16O
Molecular weight
128.21

Names & synonyms

6-Methylheptan-3-one2-Methyl-5-heptanone624-42-06-Methyl-3-heptanoneEthyl isoamyl ketone3-Heptanone, 6-methyl-ETHYL ISO-AMYL KETONE6-methylheptane-3-oneAOG1YZD9QOHSDB 2841EINECS 210-844-3DTXSID20211454
Show more names
6-methyl-3-heptanonEthylisopentyl ketone6-methyl heptan 3-one
6-METHYL-3-HEPTANONE [HSDB]6methylheptan3one6Methyl3heptanone6methylheptane3one3Heptanone, 6methylRefChem:596228DTXCID20133945210-844-3

Database identifiers

CAS
624-42-0
PubChem CID
12210
DTXSID
DTXSID20211454
ChEBI
CHEBI:195864
UNII
AOG1YZD9QO
EC Number
210-844-3
Nikkaji
J100.626F

Properties

Computed structural properties

XLogP
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
84.6

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]
SolventsSolvents -> Ketones (<C12)
SpringerMaterials PropertiesOptical coefficient
Density0.8304 g/cu cm at 20 °C
Flavoring AgentsEU Flavoring substances
SolubilitySoluble in ethanol, ether, benzene, carbon tetrachloride, organic solvents
Boiling Point164 °C
Vapor Pressure2.75 [mmHg]
Refractive IndexIndex of refraction: 1.4209 at 20 °C/D

Physicochemical properties

Melting point
-32.24 °C · -32.24°C (estimate)

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 3 items

Chemical: 3-Heptanone, 6-methyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

3-Heptanone, 6-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummarySee Ethyl amyl ketone.
Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety & protection

Disposal Methods · 1 item

SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

Toxicology

Chemistry & industry

Uses & manufacturing

Uses · 2 items

Used as a solvent; [HSDB]

Solvent

Applications · 1 item

DescriptionThe Ethyl-iso-amyl ketone can not substitute the normal ketone. and it is only mentioned to emphasize the importance of the specific and correct chemical. There is a marked difference in the odor of the various isomers of this ketone. The subject chemical is of little use in perfumery.

Suppliers7 total

Syntechem Co.,Ltd[email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
砌块化学科技(上海)有限公司021-20432219 13918097649 · [email protected]
BOC Sciences[email protected]
山东众泰合化工有限公司13223931914 13864082898 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]

Related reactions

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Compound notes

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On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Boiling point
162.67 °C · 162.67°C (estimate)
Density
0.8203 · 0.8203 (estimate)
refractive index
1.4165 · 1.4165 (estimate)
FLAVIS Number
7.072 · 07.072 | 6-Methylheptan-3-one
form
oily liquid
color
Colorless
Henry's Law Constant
3.7 · 3.7×10-2 mol/(m3Pa) at 25℃, HSDB (2015)
LogP
2.35 · 2.350 (est)
FDA UNII
1 YZD9QO · AOG1YZD9QO
Symbol(GHS)
2 · GHS02,GHS07
Signal word
Warning
Hazard statements
335 · H335-H226-H319-H315
Precautionary statements
264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Hazardous Substances Data
624 · 624-42-0(Hazardous Substances Data)
Environmental Fate · 3 items

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 40(SRC), determined from a structure estimation method(2), indicates that 6-methyl-3-heptanone is expected to have very high mobility in soil(SRC). Volatilization of 6-methyl-3-heptanone from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 2.7X10-4 atm-cu m/mole(SRC), using a fragment constant estimation method(3). 6-Methyl-3-heptanone is expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.8 mm Hg(SRC), determined from a fragment constant method(4). Biodegradation data were not available(SRC, 2007).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 40(SRC), determined from a structure estimation method(2), indicates that 6-methyl-3-heptanone is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 2.7X10-4 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 7 hours and 5.6 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 9(SRC), from an estimated log Kow of 2.15(6) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Biodegradation data were not available(SRC, 2007).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 6-methyl-3-heptanone, which has an estimated vapor pressure of 2.8 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 6-methyl-3-heptanone is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 1.7 days(SRC), calculated from its rate constant of 9.3X10-12 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). 6-Methyl-3-heptanone contains chromophores that absorb at wavelengths >290 nm(4) and therefore may be susceptible to direct photolysis by sunlight(SRC).

Adverse EffectsNeurotoxin - Acute solvent syndrome
Ecotoxicity Excerpts/OTHER TERRESTRIAL SPECIES/ KETONES, INCL 6-METHYL-3-HEPTANONE, TESTED IN RELEASING ALARM PHEROMONES IN ANTS. THE MOST ACTIVE CMPD WERE OF A SIZE & GEOMETRY SIMILAR TO 4-METHYL-3-HEPTANONE.
Soil Adsorption/Mobility · 1 item

Using a structure estimation method based on molecular connectivity indices(1), the Koc of 6-methyl-3-heptanone can be estimated to be 40(SRC). According to a classification scheme(2), this estimated Koc value suggests that 6-methyl-3-heptanone is expected to have very high mobility in soil(SRC).

Artificial Pollution Sources6-Methyl-3-heptanone's production and use as a solvent(1) may result in its release to the environment through various waste streams(SRC).
Environmental Bioconcentration · 1 item

An estimated BCF of 9 was calculated in fish for 6-methyl-3-heptanone(SRC), using an estimated log Kow of 2.15(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).

Volatilization from Water/Soil · 1 item

The Henry's Law constant for 6-methyl-3-heptanone is estimated as 2.7X10-4 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 6-methyl-3-heptanone is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 7 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 5.6 days(SRC). 6-Methyl-3-heptanone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 6-Methyl-3-heptanone is expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.8 mm Hg(SRC), determined from a fragment constant method(3).

Environmental Abiotic Degradation · 1 item

The rate constant for the vapor-phase reaction of 6-methyl-3-heptanone with photochemically-produced hydroxyl radicals has been estimated as 9.3X10-12 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 1.7 days at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). 6-Methyl-3-heptanone is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions(2). 6-Methyl-3-heptanone contains chromophores that absorb at wavelengths >290 nm(2) and therefore may be susceptible to direct photolysis by sunlight(SRC).

Probable Routes of Human Exposure · 2 items

Occupational exposure to 6-methyl-3-heptanone may occur through inhalation and dermal contact with this compound at workplaces where 6-methyl-3-heptanone is used. (SRC)

6-Methyl-3-heptanone was detected the headspace of Hanford waste treatment tanks at a maximum concentration of 0.0052 ppm (screening value (value more than an order of magnitude below concentrations that may cause adverse health effects in workers) 0.25 ppm, based on analogous 5-methyl-3-heptanone)(1). The tanks are used to store high-level radioactive waste(1).

Environmental Fate/Exposure Summary · 1 item

6-Methyl-3-heptanone's production and use as a solvent may result in its release to the environment through various waste streams. If released to air, an estimated vapor pressure of 2.8 mm Hg at 25 °C indicates 6-methyl-3-heptanone will exist solely as a vapor in the atmosphere. Vapor-phase 6-methyl-3-heptanone will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals; the half-life for this reaction in air is estimated to be 1.7 days. 6-Methyl-3-heptanone contains chromophores that absorb at wavelengths >290 nm and therefore may be susceptible to direct photolysis by sunlight. If released to soil, 6-methyl-3-heptanone is expected to have very high mobility based upon an estimated Koc of 40. Volatilization from moist soil surfaces is expected to be an important fate process based upon an estimated Henry's Law constant of 2.7X10-4 atm-cu m/mole. 6-Methyl-3-heptanone may volatilize from dry soil surfaces based upon its vapor pressure. Biodegradation data were not available. If released into water, 6-methyl-3-heptanone is not expected to adsorb to suspended solids and sediment based upon the estimated Koc. Volatilization from water surfaces is expected to be an important fate process based upon this compound's estimated Henry's Law constant. Estimated volatilization half-lives for a model river and model lake are 7 hours and 5.6 days, respectively. An estimated BCF of 9 suggests the potential for bioconcentration in aquatic organisms is low. Hydrolysis is not expected to be an important environmental fate process since this compound lacks functional groups that hydrolyze under environmental conditions. Occupational exposure to 6-methyl-3-heptanone may occur through inhalation and dermal contact with this compound at workplaces where 6-methyl-3-heptanone is produced or used. (SRC)

Antidote and Emergency Treatment · 3 items

Immediate first aid: Ensure that adequate decontamination has been carried out. If patient is not breathing, start artificial respiration, preferably with a demand-valve resuscitator, bag-valve-mask device, or pocket mask, as trained. Perform CPR as necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on left side (head-down position, if possible) to maintain an open airway and prevent aspiration. Keep patient quiet and maintain normal body temperature. Obtain medical attention. /Ketones and related compounds/

Basic treatment: Establish a patent airway (oropharyngeal or nasopharyngeal airway, if needed). Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if necessary. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... . For contamination, flush eyes immediately with water. Irrigate each eye continuously with 0.9% saline (NS) during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 ml/kg up to 200 ml of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool. Administer activated charcoal ... . /Ketones and related compounds/

Advanced treatment: Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious, has severe pulmonary edema, or is in severe respiratory distress. Positive-pressure ventilation techniques with a bag valve mask device may be beneficial. Consider drug therapy for pulmonary edema ... . Consider administering a beta agonist such as albuterol for severe bronchospasm ... . Monitor cardiac rhythm and treat arrhythmias if necessary ... . Start IV administration of D5W /SRP: "To keep open", minimal flow rate/. Use 0.9% saline (NS) or lactated Ringer's (LR) if signs of hypovolemia are present. For hypotension with signs of hypovolemia, administer fluid cautiously. Watch for signs of fluid overload ... . Use proparacaine hydrochloride to assist eye irrigation ... . /Ketones and related compounds/

Safety data

Signal word
Warning
Symbol(GHS)
GHS02,GHS07
Hazard statements
H335-H226-H319-H315
Precautionary statements
P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Hazardous Substances Data
624-42-0(Hazardous Substances Data)