3-Methyl-1-pentanol (HCID 11508)

이름 및 식별자

우선 이름: 3-Methyl-1-pentanol
IUPAC: 3-methylpentan-1-ol
현지명: 메틸(3-),-1,5-펜탄올
영어명: 3-Methyl-1-pentanol
분자식: C6H14O
분자량: 102.17

이름 및 동의어

3-METHYL-1-PENTANOL3-Methylpentan-1-ol589-35-53-Methylpentanol2-Ethyl-4-butanol1-Pentanol, 3-methyl-3-Ethyl-1-butanolFEMA No. 3762N8W93SI0FSNSC-9466CHEBI:87381DTXSID20862248

이름 더 보기

메틸(3-),-1,5-펜탄올3-메틸-1-펜탄올FEMA 37623-methyl-1-pentano3-METHYL PENTANOL3-methyl pentan-1-ol

RefChem:94705DTXCID50811042209-644-9MFCD000029373-Methyl-pentan-1-ol(+/-)-3-methyl-1-pentanol20281-83-8UNII-N8W93SI0FS

데이터베이스 식별자

CAS: 20281-83-8、589-35-5
PubChem CID: 11508
DTXSID: DTXSID20862248
ChEBI: CHEBI:87381
UNII: N8W93SI0FS
EC Number: 209-644-9
Nikkaji: J94.876D

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 3
무거운 원자 수: 7
형식 전하: 0
복잡도: 35

실험 및 물리화학적 성질

Density0.823

Solubility(in ethanol)

Boiling Point · 2건

151.00 to 152.00 °C. @ 760.00 mm Hg

151-152 °C

Refractive Index1.418

Physical Descriptioncolourless liquid with a pungent wine-like, cocoa odour

Kovats Retention Index · 3건

826；854.4；855.2；852；829；825；852；829；829；852；825

843；807；818；833；833；850；829；858；850；854.5；812；848

1325；1331；1334；1313；1313；1328；1314；1323；1313；1341；1344；1344；1334；1334；1320；1343；1353；1330；1322；1332

물리화학적 성질

녹는점: -48.42 °C · -48.42°C (estimate)
끓는 점: 151 · 151-152 °C (lit.)
밀도: 0.823 g/mL · 0.823 g/mL at 25 °C (lit.)
증기 밀도: 1 · >1 (vs air)
굴절률: 20 · n20/D 1.418(lit.)
FEMA: 3762 · 3762 | 3-METHYL-1-PENTANOL
인화점: 138 °F · 138 °F
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 15.21 · 15.21±0.10(Predicted)
물리적 상태: 액체
색상: 무색의
Specific Gravity: 0.823 · 0.823
냄새: 100 %에서 · 100.00%에서. 퓨젤 코냑 와인 코코아 녹색 과일
냄새 유형: 발효된
생물학적 소스: synthetic
수용성: 4.282 g/L · 4.282g/L(25℃)
JECFA Number: 263 · 263
BRN: 1718979 · 1718979
Henry's Law Constant: 7.5 · 7.5×10-1 mol/(m3Pa) at 25℃, Brockbank (2013)
화장품 원료 기능: 향수
InChI: 1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3
InChIKey: IWTBVKIGCDZRPL-UHFFFAOYSA-N
SMILES: CCC(C)CCO
LogP: 1.75 · 1.75
EPA: 3 · 3-Methyl-1-pentanol (589-35-5)

화학적 성질

3-Methyl-1-pentanol has a fruity, green, slightly pungent odor.

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 9.2% (135 of 1467) of reports.

Warning

H226 (90.8%): Flammable liquid and vapor [Warning 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 1467 reports by companies from 8 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 135 of 1467 reports by companies.；There are 7 notifications provided by 1332 of 1467 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: 1-Pentanol, 3-methyl-

1-Pentanol, 3-methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Other Safety InformationIMAP assessments - 1-Pentanol, 3-methyl-: Human health tier I assessment；Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazard Classes and CategoriesFlam. Liq. 3 (90.8%)

규제 정보

Regulatory Information · 2건

Chemical: 1-Pentanol, 3-methyl-

1-Pentanol, 3-methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

안전 데이터

wgk: 2
tsca: TSCA listed
ridadr: UN 1987 3/PG 3
HS 번호: 29051990
risk_code: 10-36/37/38
hazard_code: Xi
safety_code: 26-36
포장분류: III
위험 등급: 3
기존화학 물질: KE-24716
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

약리 정보

Cellular LocationsCytoplasm；Extracellular

용도 및 제조

Use Classification · 3건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information1-Pentanol, 3-methyl-: ACTIVE

응용 분야 · 3건

개요3-Methyl-l-pentanol has a fruity, green, slightly pungent odor.

출처Reported found in apple, apple juice, cheese, lamb, cognac, rum, cider, sherry, fruit brandies, whiskey, grape wines, strawberries, tomatoes, baked potatoes, starfruit, plum brandy, mango, prickly pear, Bourbon vanilla, lamb’s lettuce and Roman chamomile oil

일반 설명3-Methyl-1-pentanol is a fragrance ingredient generally used in shampoos, cosmetics, toilet soaps, and non-cosmetic products like detergents and household cleaners. It is naturally found inthe Mangiferaspecies of the mango plant.