기본 정보
- 표준 SMILES
CCCCC(=O)OC- InChIKey
HNBDRPTVWVGKBR-UHFFFAOYSA-N- 분자식
- C6H12O2
- 평균 분자량
- 116.16 g/mol
- 단동위원소 질량
- 116.08372962
개요
Methyl valerate is a clear colorless to yellowish oily liquid. (NTP, 1992)
이름 및 식별자
- 우선 이름
- Methyl valerate
- IUPAC
- methyl pentanoate
- 현지명
- 메틸 발레르산
- 영어명
- Methyl valerate
- 분자식
- C6H12O2
- 분자량
- 116.16
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
624-24-8- PubChem CID
- 12206
- DTXSID
DTXSID9060784- UNII
- ZW21JJJ9VN
- EC Number
- 210-838-0
- Nikkaji
- J43.509K
물성
구조 계산 물성
- XLogP
- 2
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 68.9
실험 및 물리화학적 성질
LogP
1.96
1.96
Density
0.8947 at 68 °F (NTP, 1992) - Less dense than water; will float
0.883-0.895
Solubility
less than 1 mg/mL at 72 °F (NTP, 1992)
5.06 mg/mL at 25 °C
soluble in propylene glycol, alcohol, most fixed oils; very slightly soluble in water
(in ethanol)
Boiling Point
259.7 °F at 760 mmHg (NTP, 1992)
118.00 to 119.00 °C. @ 760.00 mm Hg
126-127 °C
물리화학적 성질
- 녹는점
- -91 °C · -91°C
- 끓는 점
- 128 °C · 128 °C (lit.)
- 밀도
- 0.875 g/mL · 0.875 g/mL at 25 °C (lit.)
- 증기압
- 19.33 hPa · 19.33hPa at 20℃
- FEMA
- 2752 · 2752 | METHYL VALERATE
- 굴절률
- 20 · n20/D 1.397(lit.)
- 인화점
- 72 °F · 72 °F
- 저장 조건
- Flammables area
- 용해도
- 5 g/L · 5g/L
- 물리적 상태
- 액체
- Specific Gravity
- 0.892 · 0.892 (20/4℃)
- 색상
- 무색의
- 냄새
- 1 % · 디프로필렌 글리콜 중 1.00%. 달콤한 녹색 과일 사과 파인애플 견과류
- 냄새 유형
- 과일 같은
- Odor Threshold
- 0.0022 ppm · 0.0022ppm
- 생물학적 소스
- synthetic
- 수용성
- 3.5 g/L · 3.5g/L at 20℃
- 비열
- 1.97 J/ · Cp(liquid): 1.97 J/(g·K), at 25℃
- JECFA Number
- 159 · 159
- BRN
- 1741905 · 1741905
- Henry's Law Constant
- 3 · 3.0×10-2 mol/(m3Pa) at 25℃, Plyasunov et al. (2004)
- Dielectric constant
- 4.3 · 4.3(19℃)
- 화장품 원료 기능
- 향수
- InChI
- 1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3
- InChIKey
- HNBDRPTVWVGKBR-UHFFFAOYSA-N
- SMILES
- CCCCC(=O)OC
- LogP
- 2.25 at · 2.25 at 25℃
- EPA
- Methyl valerate (624-24-8)
화학적 성질
Methyl valerate has a pungent, green-fruity odor that is apple- and pineapple-like with a corresponding flavor at 1 0 - 5 0 ppm. May be prepared by direct esterification of the valeric acid with methanol in the presence of concentrated H2S04; note: this ester hydrolyzes readily.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1701) of reports.
Danger
H225 (92.8%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1701 reports by companies from 10 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Pentanoic acid, methyl ester
Status: Active Update: 22-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/23908
Methyl pentanoate: Does not have an individual approval but may be used under an appropriate group standard
Health Hazards
SYMPTOMS: Symptoms of exposure to this compound include skin irritation, conjunctivitis, nausea, vomiting, headache, dizziness, cyanosis, dermatitis, collapse, respiratory distress, convulsions, blistering and ulceration of the skin; gangrene, erythema, vertigo, kidney and liver damage; coma and lowered body temperature.
Reactivity Profile
METHYL VALERATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides. This compound reacts with oxidizing agents, bases and acids. (NTP, 1992)
안전 및 보호
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- YV7750500
- ridadr
- UN 3272 3/PG 2
- HS 번호
- 29156000
- risk_code
- 10-20-2017/10/20
- hazard_code
- Xn
- safety_code
- 16-7/9-2007/9/16
- 포장분류
- II
- 위험 등급
- 3
- 기존화학 물질
- KE-25412
- Hazard Classifications
- Flam. Liq. 3Skin Sens. 1B
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
약리 정보
용도 및 제조
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
응용 분야
개요Methyl pentanoate, commonly known as methyl valerate, is the methyl ester of pentanoic acid (valeric acid) with a fruity odor. Methyl pentanoate is commonly used in fragrances, beauty care, soap, laundry detergents at levels of 0.1 – 1 % . In a very pure form ( greater than 99.5 % ) it is used as a plasticizer in the manufacture of plastics. It is also used as an insecticide.
출처Reported found in small amounts in the essential oil from the fruits of Ananas sativus Schult. Also reported present in apple, coffee, honey, kiwi, melon, papaya, pineapple, strawberry, tea, wine, blackberry, baked potato, olive, starfruit, passion fruit, soursop, Bourbon vanilla, mountain papaya and naranjilla fruit.
용도Methyl valerate can be used:In the preparation of lankacidin C 8-valerate.As a reactant to synthesize bis(2,2,2-trifluoroethyl) 2-oxoalkylphosphonates.As a substrate in the fluorination reactions of unactivated C(sp3)H bonds using decatungstate photocatalyst and N-fluorobenzenesulfonimide.
일반 설명Clear colorless to yellowish oily liquid.
제조 방법
By direct esterification of valeric acid with methanol in the presence of concentrated H2SO4. Note: This ester hydrolyzes readily
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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