CAS 105-43-1 3-Methylpentanoic acid (HCID 7755)

이름 및 식별자

우선 이름: 3-Methylpentanoic acid
IUPAC: 3-methylpentanoic acid
현지명: 메틸(3-)노르말레르산
영어명: DL-3-Methylvaleric acid
분자식: C6H12O2
분자량: 116.16

이름 및 동의어

3-Methylvaleric acid105-43-13-METHYLPENTANOIC ACIDPentanoic acid, 3-methyl-3-methyl-pentanoic acid3-methyl valeric acidValeric acid, 3-methyl-beta-Methylvaleric acidButylacetic acid, sec-2-Methylbutane-1-carboxylic acidFEMA No. 343785FS4Y39LJ

이름 더 보기

3-메틸펜탄산메틸(3-)노르말레르산3-메틸발레르산FEMA 3437FEMA NUMBER 34373-Methyl valerateTIMTEC-BB SBB008180β-MethylvalericacidSEC-BUTYLACETIC ACID

CHEBI:166883DTXSID20861716RefChem:94980DTXCID60810602203-297-7dl-3-methylvaleric acid3-Methyl-n-valeric acid(+/-)-3-Methylvaleric acid

데이터베이스 식별자

CAS: 105-43-1
PubChem CID: 7755
DTXSID: DTXSID20861716
ChEMBL: CHEMBL1789215
ChEBI: CHEBI:166883
UNII: 85FS4Y39LJ
EC Number: 203-297-7
Nikkaji: J95.910C

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 8
형식 전하: 0
복잡도: 78

실험 및 물리화학적 성질

Density0.925-0.931 (20 °C/20 °C)

Solubility(in ethanol)

Boiling Point · 2건

196.00 to 198.00 °C. @ 760.00 mm Hg

197-198 °C

Refractive Index1.412-1.418

Physical Descriptionsour, herbaceous, slightly green odour

Kovats Retention Index · 2건

968.4；946；947；946；941；954；971.2

1762；1810；1780；1781.7；1783

물리화학적 성질

녹는점: -41 °C · -41 °C
끓는 점: 196 · 196-198 °C (lit.)
밀도: 0.93 g/mL · 0.93 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.416(lit.)
FEMA: 3437 · 3437 | 3-METHYLPENTANOIC ACID
인화점: 185 °F · 185 °F
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 1 · pK1:4.766 (25°C)
물리적 상태: 투명한 액체
Specific Gravity: 0.93 · 0.930
색상: 무색 내지 거의 무색
냄새: 1 % · 디프로필렌 글리콜 중 1.00%. 동물 날카로운 산성의 치즈 맛이 나는 녹색 과일 같은 땀이 나는
냄새 유형: 동물
생물학적 소스: synthetic
수용성: 불용성
JECFA Number: 262 · 262
BRN: 1720696 · 1720696
InChI: 1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKey: IGIDLTISMCAULB-UHFFFAOYSA-N
SMILES: CCC(C)CC(O)=O
LogP: 1.66 · 1.66
NIST: 3 · Pentanoic acid, 3-methyl-(105-43-1)
EPA: 3 · Pentanoic acid, 3-methyl- (105-43-1)

화학적 성질

clear colorless to slightly yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 1.6% (24 of 1461) of reports.

Danger

H314 (98.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1461 reports by companies from 7 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 24 of 1461 reports by companies.；There are 6 notifications provided by 1437 of 1461 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Regulatory Information · 2건

Chemical: Pentanoic acid, 3-methyl-

3-Methylpentanoic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Corr. 1B (98.4%)

규제 정보

Regulatory Information · 2건

Chemical: Pentanoic acid, 3-methyl-

3-Methylpentanoic acid: Does not have an individual approval but may be used under an appropriate group standard

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN 3265 8/PG 2
HS 번호: 29159080
risk_code: 34
hazard_code: C
safety_code: 26-36/37/39-45
포장분류: II
위험 등급: 8
기존화학 물질: KE-25413
F 고인화성물질: 13
위험 참고 사항: Corrosive
Hazard Classifications: Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

약리 정보

Cellular LocationsCytoplasm；Extracellular；Membrane

용도 및 제조

Use Classification · 4건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationPentanoic acid, 3-methyl-: ACTIVE

응용 분야 · 3건

개요3-Methylpentanoic has a sour, herbaceous, slightly green odor. This is synthesized from the diethylester of sec-butyl-malonic acid.

출처Reported found in the oil from tobacco leaves (d-form), baked potato, parmesan, provolone and romano cheese, goat and sheep cheese, lamb fat, rum, cocoa, black tea and chempedak (Arthocarpus polyphema).

용도3-Methylvaleric acid (3-Methylpentanoic acid) was used in the synthesis of 3-methyl-1-pentanol.