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아세트산4-메틸-2-펜틸에스테르

4-Methyl-2-pentyl acetate

HCID 7959
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
108-84-9
표준 SMILES
CC(=O)OC(C)CC(C)C
InChIKey
CPIVYSAVIPTCCX-UHFFFAOYSA-N
분자식
C8H16O2
평균 분자량
144.21 g/mol
단동위원소 질량
144.11502975

개요

Methylamyl acetate appears as a clear colorless liquid. Flash point 95 °F. Less dense than water and insoluble in water. Vapors heavier than air.

이름 및 식별자

우선 이름
4-Methyl-2-pentyl acetate
IUPAC
4-methylpentan-2-yl acetate
현지명
아세트산4-메틸-2-펜틸에스테르
영어명
1,3-Dimethylbutyl acetate
분자식
C8H16O2
분자량
144.21

이름 및 동의어

1,3-Dimethylbutyl acetate4-METHYL-2-PENTYL ACETATE108-84-9Methylamyl acetateMethylisoamyl acetate4-Methyl-2-amyl acetatesec-Hexyl acetate1,3-Dimethylbutyl ethanoateMethyl amyl acetateMethylisobutylcarbinol acetateMethylisobutylcarbinyl acetate2-Pentanol, 4-methyl-, acetate
이름 더 보기
4-메틸-2-펜탄올아세트산sec-헥실아세트산아세트산4-메틸-2-펜틸에스테르초산이차-헥실초산이차-헥실4-메틸-2-펜틸 아세테이스1,3-디메틸부틸아세테이트sec-hexyl1,3-dimethylbutylmethylisoamylacetatesecondaryhexylacetate1,3-Dimethylbutylacetat
4-Methyl-2-pentanol, acetateNSC 5674-Methyl-2-pentanol acetateAcetic acid, 1,3-dimethylbutyl esterHSDB 1155IP9ZB28RWN2-Pentanol, 4-methyl-, 2-acetateEINECS 203-621-7

데이터베이스 식별자

CAS
108-84-9
PubChem CID
7959
DTXSID
DTXSID6051562
UNII
IP9ZB28RWN
EC Number
203-621-7
Nikkaji
J48.640J

물성

구조 계산 물성보충 중

XLogP
2.2
극성 표면적
26.3 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
4
무거운 원자 수
10
형식 전하
0
복잡도
108

실험 및 물리화학적 성질

Chemical ClassesFlammable agents - 2nd degree
SolventsSolvents -> Esters (<C12)
OdorMild, pleasant, fruity odor.
Density · 6건

0.86 at 68 °F (USCG, 1999) - Less dense than water; will float

0.8805 g/cu cm at 25 °C

Bulk density = 7.1 lb/gal

Relative density (water = 1): 0.86

0.86

0.86

ViscosityViscosity coefficient = 0.93 cP at 20 °C
Color/FormColorless liquid.
Solubility · 6건

0.08 % (NIOSH, 2024)

Very soluble in ethyl ether and ethanol.

0.08 G/100 ML WATER

0.13%WT in aq, 20 °C; 0.57%w aq in, 20 °C

Miscible with alcohol

Solubility in water: none

Flash Point · 6건

113 °F (USCG, 1999)

45 °C

110 °F (Open cup)

113 °F; 45 °C (Closed cup)

45 °C c.c.

113 °F

Boiling Point · 6건

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 6건

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)

Aggregated GHS information provided per 128 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H226: Flammable liquid and vapor [Warning Flammable liquids]

유해성 정보

Regulatory Information · 3건

Chemical: 2-Pentanol, 4-methyl-, acetate

sec-Hexyl acetate: 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.)

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
DOT LabelFlammable Liquid
Fire Hazards · 3건

Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:

· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.

Flammable. Above 45 °C explosive vapour/air mixtures may be formed.

Fire PotentialMODERATE FIRE RISK.
Health Hazards · 2건

Headache, dizziness, nausea, irritation to respiratory passages. Irritates eyes. (USCG, 1999)

· May cause toxic effects if inhaled or absorbed through skin.

화학 및 산업

약리 정보

Metabolism/Metabolites1,3-DIMETHYLBUTYLACETATE WAS NOT RAPIDLY HYDROLYZED USING WHOLE HOMOGENATES OF PIG JEJUNUM & LIVER. THERE WAS WIDE VARIATION IN DEGREE OF IN VITRO HYDROLYSIS OF THESE ESTERS DEPENDING ON SOURCE OF ENZYMES USED.

용도 및 제조

Uses · 5건

Used as a lacquer solvent and fragrance; [ACGIH]

Painting (Solvents) [Category: Paint]

AS FRAGRANCES IN THE PERFUME AND COSMETICS INDUSTRY, AS COMPONENTS FOR HOUSEFLY INSECTICIDES, AND AS CHEMICAL COMPONENTS FOR THE LARGE SPRUCE BARK BEETLE ATTRACTANT. /HEXYL ACETATES/

HEXYL ACETATES HAVE BEEN GRANTED GRAS STATUS BY FDA FOR FOOD USE. /HEXYL ACETATES/

Solvent for nitrocellulose and other lacquers.

U.S. Production · 2건

(1972) GREATER THAN 4.54X10+5 G

(1974) PROBABLY GREATER THAN 9.08X10+5 G

Methods of ManufacturingCATALYTIC REACTION OF 4-METHYL-2-PENTANOL AND ACETIC ACID
Formulations/Preparations · 2건

GRADES OR PURITY: 95-99+%

GRADE: TECHNICAL

General Manufacturing Information2-Pentanol, 4-methyl-, 2-acetate: ACTIVE

응용 분야

용도Solvent for nitrocellulose and other lacquers.

일반 설명A clear colorless liquid. Flash point 95°F. Less dense than water and insoluble in water. Vapors heavier than air.

제조 방법

생산 방법sec-Hexyl acetate is produced via catalytic reaction of 4- methyl-2-pentanol and acetic acid. It also occurs naturally in apples and their leaves.

관련 반응

3건
반응 기록 만들기
HRID 64774 반응식
HRID 64774반응물로uspto-grants-1986_09
HRID 1249478 반응식
HRID 1249478반응물로uspto-grants-1986_12
HRID 1906307 반응식
HRID 1906307반응물로uspto-grants-1987_03

화합물 노트

불러오는 중…

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새 노트새 반응견적 요청하기

295.2 °F at 760 mmHg (USCG, 1999)

147.5 °C

HEXYL ACETATE EXISTS IN FORM OF SEVERAL ISOMERS WITH BOILING POINTS RANGING FROM 146-156 °C

146 °C

297 °F

297 °F

Melting Point · 5건

-82.8 °F (USCG, 1999)

Freezing point = -63.8 °C

-64 °C

-83 °F

-83 °F

Vapor Density · 2건

5.0 (AIR= 1)

Relative vapor density (air = 1): 5.0

Odor ThresholdOdor Threshold Low: 0.39 [ppm]

물리화학적 성질

녹는점
-80.9 °C · -80.9°C (estimate)
끓는 점
144 °C · 144°C
밀도
0 · 0,86 g/cm3
증기압
4 · 4 (NIOSH, 1997)
굴절률
1.4 · 1.4000-1.4020
인화점
45 °C · 45°C
용해도
알코올과 에테르에 용해됩니다(Weast, 1986).
물리적 상태
투명한 액체
Specific Gravity
0.86 · 0.86
색상
과일향이 나는 무색 액체
냄새
과일 같은; 온화하고 쾌적하다. 온화하고 잔여물이 없음.
냄새 유형
과일 같은
수용성
20 °C에서 · 20°C에서 0.008wt%(NIOSH, 1997)
Henry's Law Constant
(x 10-3 atmm3/mol): 9.5 at 20 °C (approximate - calculated from water solubility and vapor pressure)
화장품 원료 기능
향수
LogP
2.511 · 2.511 (est)
EPA
4 · 4-Methyl-2-pentanol, acetate (108-84-9)

화학적 성질

Colorless liquid; mild odor. Insoluble in water; soluble in alcohol. Combustible.

Hazards Summary · 1건

Esters may induce narcosis in animals, but workers' exposures are limited by irritating effects. See appendix in: [Dick RB, et al. Chemicals in the workplace: incorporating human neurobehavioral testing into the regulatory process. Am J Ind Med. 1998 May;33(5):439-53.] A skin, eye, and respiratory tract irritant; Inhalation of high concentrations can cause CNS depression; [ICSC] TLV Basis is CNS impairment and irritation of eyes and upper respiratory tract. [ACGIH]

DOT ID and Guide · 2건

1233 130

1233 130

Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
UN ClassificationUN Hazard Class: 3; UN Pack Group: III
Reactivity AlertsHighly Flammable
OSHA StandardsPermissible Exposure Limit: Table Z-1 8-hr Time Weighted Avg: 50 ppm (300 mg/cu m).

안전 및 보호

Fire Fighting · 2건

Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:

Use water spray, powder, alcohol-resistant foam, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water.

First Aid Measures · 4건

Fresh air, rest.

Remove contaminated clothes. Rinse and then wash skin with water and soap.

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

Rinse mouth.

Accidental Release Measures · 2건

· 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 · 3건

Excerpt from NIOSH Pocket Guide for sec-Hexyl acetate:

General First Aid:

(General first aid procedures)

Safe StorageFireproof. Separated from strong oxidants.
Firefighting HazardsFLASHBACK ALONG VAPOR TRAIL MAY OCCUR. VAPOR MAY EXPLODE IF IGNITED IN AN ENCLOSED AREA.
Exposure Control and Personal Protection· Wear positive pressure self-contained breathing apparatus (SCBA).
Fire Fighting Procedures · 1건

If material on fire or involved in fire: Do not extinguish fire unless flow can be stopped. Use water in flooding quantities as fog. Solid streams of water may be ineffective. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Use foam, dry chemical, or carbon dioxide.

Storage ConditionsStore in a cool place, away from sources of ignition.
Cleanup Methods · 1건

1. REMOVE ALL IGNITION SOURCES. 2. VENTILATE AREA OF SPILL OR LEAK. 3. FOR SMALL QUANTITIES, ABSORB ON PAPER TOWELS. EVAPORATE IN A SAFE PLACE (SUCH AS A FUME HOOD). ALLOW SUFFICIENT TIME FOR EVAPORATING VAPORS TO COMPLETELY CLEAR THE HOOD DUCTWORK. BURN THE PAPER IN A SUITABLE LOCATION AWAY FROM COMBUSTIBLE MATERIALS.LIQUID SEC-HEXYL ACETATE SHOULD NOT BE ALLOWED TO ENTER A CONFINED SPACE, SUCH AS A SEWER, BECAUSE OF THE POSSIBILITY OF AN EXPLOSION.

Nonfire Spill ResponseExcerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:
Disposal Methods · 3건

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

1. BY ABSORBING IT IN VERMICULITE, DRY SAND, EARTH OR SIMILAR MATERIAL AND DISPOSING IN A SECURED SANITARY LANDFILL. 2. BY ATOMIZING IN A SUITABLE COMBUSTION CHAMBER.

Spray into the furnace. Incineration will become easier by mixing with a more flammable solvent.

독성 정보

Target OrgansEyes, skin, respiratory system, central nervous system
Environmental Fate · 3건

TERRESTRIAL FATE: Based on a recommended classification scheme(1), an estimated Koc value of 700(SRC), determined from an estimated log Kow of 2.7(2,SRC) and a recommended regression-derived equation(3), indicates that 4-methyl-2-pentyl acetate is expected to have low mobility in soil(SRC). Volatilization of 4-methyl-2-pentyl acetate from moist soil surfaces is expected to be important(SRC) given an estimated Henry's Law constant of 5.8X10-4 atm-cu m/mole at 20 °C(SRC) from its experimental values for vapor pressure, 4.0 mm Hg(4), and water solubility, 1.3X10+3 mg/l(4). The potential for volatilization of 4-methyl-2-pentyl acetate from dry soil surfaces may exist(SRC) based upon its measured vapor pressure(4). Volatilization is expected to be attenuated by adsorption(SRC). Biodegradation of 4-methyl-2-pentyl acetate in soil may be important(SRC), based upon its biodegradation in aerobic screening tests(5).

AQUATIC FATE: Based on a recommended classification scheme(1), an estimated Koc value of 700(SRC), determined from an estimated log Kow of 2.7(2,SRC) and a recommended regression-derived equation(3), indicates that 4-methyl-2-pentyl acetate is expected to adsorb to suspended solids and sediment in water(SRC). 4-Methyl-2-pentyl acetate is expected to volatilize from water surfaces(3,SRC) based on an estimated Henry's Law constant of 5.8X10-4 atm-cu m/mole at 20 °C(SRC) from its experimental values for vapor pressure, 4.0 mm Hg(4), and water solubility, 1.3X10+3 mg/l(4). Estimated volatilization half-lives for a model river and model lake are 5.3 hours and 5.3 days, respectively(3,SRC). Adsorption is expected to attenuate volatilization(SRC). According to a classification scheme(5), an estimated BCF of 66(3,SRC), from an estimated log Kow(2,SRC), suggests that bioconcentration in aquatic organisms is moderate, not high(SRC). 4-Methyl-2-pentyl acetate is expected to biodegrade in aquatic systems(SRC). In aerobic screening tests using an unacclimated sewage seed, 4-methyl-2-pentyl acetate reached 20, 87, 62 and 69% of its theoretical BOD in freshwater and 11, 22, 52, and 67% of its theoretical BOD in synthetic seawater after 5, 10, 15, and 20 days, respectively(6). Estimated hydrolysis half-lives of 78 and 7.8 years at pHs 7 and 8, respectively(7), indicate that hydrolysis is not expected to be an important process(SRC).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 4-methyl-2-pentyl acetate, which has a measured vapor pressure of 4 mm Hg at 20 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 4-methyl-2-pentyl acetate 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 about 2.0 days(3,SRC).

Adverse EffectsNeurotoxin - Acute solvent syndrome
Exposure Routes · 2건

The substance can be absorbed into the body by inhalation of its vapour.

inhalation, ingestion, skin and/or eye contact

Signs and Symptoms · 4건

Cough. Sore throat.

Redness.

Redness.

irritation eyes, skin, nose, throat; headache; In Animals: narcosis

Medical Surveillance · 1건

Employees should be screened for history of certain medical conditions which might place the employee at increased risk from sec-hexyl acetate exposure. /These are/ kidney disease ... chronic respiratory disease ... liver disease ... /and/ skin disease. ... Any employee developing /these/ conditions should be referred for further medical examination.

Soil Adsorption/Mobility · 1건

The Koc of 4-methyl-2-pentyl acetate is estimated as approximately 700(SRC), using an estimated log Kow of 2.7(1,SRC) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that 4-methyl-2-pentyl acetate is expected to have low mobility in soil(SRC).

Natural Pollution SourcesTHESE COMPOUNDS ALSO OCCUR NATURALLY IN APPLES AND THEIR LEAVES. /HEXYL ACETATES/
Human Toxicity Excerpts · 3건

Symptoms Following Exposure: Headache, dizziness, nausea, irritation to respiratory passages.

THERE ARE NO REPORTS OF SYSTEMIC INJURY BY.../HEXYL ACETATE/...

... Human subjects exposed to sec-hexyl acetate noted irritation of the eyes and upper respiratory tract and an unpleasant odor and taste at 100 ppm.

Artificial Pollution Sources4-Methyl-2-pentyl acetate's use as a solvent for nitrocellulose and other lacquers(1) may result in its release to the environment through various waste streams(SRC).
Environmental Biodegradation · 1건

In aerobic screening tests using an unacclimated sewage seed, 4-methyl-2-pentyl acetate reached 20, 87, 62 and 69% of its theoretical BOD after 5, 10, 15, and 20 days, respectively in freshwater(1). In aerobic screening tests using synthetic seawater with added raw wastewater, 4-methyl-2-pentyl acetate reached 11, 22, 52, and 67% of its theoretical BOD after 5, 10, 15, and 20 days, respectively(1).

Environmental Bioconcentration · 1건

An estimated BCF of 66 was calculated for 4-methyl-2-pentyl acetate(SRC), using an estimated log Kow of 2.7(1,SRC) and a recommended regression-derived equation(2). According to a classification scheme(3), this BCF suggests that bioconcentration in aquatic organisms is moderate, not high(SRC).

안전 데이터

OEB
A
OEL
TWA: 50 ppm (300 mg/m3)
IDLA
500 ppm
tsca
TSCA listed
rtecs
SA7525000
ridadr
UN 1233
독성
Acute oral LD50 for rats 6,160 mg/kg (quoted, RTECS, 1985).
HS 번호
2915.39.9000
risk_code
10-36/37/38
hazard_code
Xi
safety_code
16-36/37/39
포장분류
III
위험 등급
3
기존화학 물질
KE-11266
유해 물질 데이터
108-84-9(Hazardous Substances Data)

by direct esterification of Methyl-iso-butylcarbinol with Acetic acid or Acetic anhydride.

상·하류 제품 정보

상류 원료

아세트산(빙초산)메틸이소부틸카비놀