홈MCP워크벤치Skills
홈워크벤치알림마이페이지
llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
  1. 홈
  2. /화합물

메틸(3-)-2-부텐-1-올

3-Methyl-2-buten-1-OL

HCID 11173
새 노트새 반응견적 요청하기
인쇄 미리보기

데이터를 보충하는 중입니다. 잠시 후 페이지를 새로 고치면 최신 내용을 볼 수 있습니다

기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
556-82-1
표준 SMILES
CC(C)=CCO
InChIKey
ASUAYTHWZCLXAN-UHFFFAOYSA-N
분자식
C5H10O
평균 분자량
86.13 g/mol
단동위원소 질량
86.07316494

개요

Prenol is a member of prenols and an alkenyl alcohol.

이름 및 식별자

우선 이름
3-Methyl-2-buten-1-OL
IUPAC
3-methylbut-2-en-1-ol
현지명
메틸(3-)-2-부텐-1-올
영어명
3-Methyl-2-buten-1-ol
분자식
C5H10O
분자량
86.13

이름 및 동의어

3-METHYL-2-BUTEN-1-OL556-82-1Prenol3-Methylbut-2-en-1-olPrenyl alcohol2-Buten-1-ol, 3-methyl-3-Methyl-2-butenolDimethylallyl alcohol3-Methyl-2-butenyl alcoholFEMA No. 3647DTXSID20272062-methyl-2-buten-4-ol
이름 더 보기
3-메틸-2-부텐-1-올3-메틸-2-뷰텐-1-올메틸(3-)-2-부텐-1-올3-메틸뷰트-2-엔-1-올3-메틸-2-뷰텐-1-올(3-METHYL-2-BUTEN-1-OL)2-뷰텐-1-올, 3-메틸-3,3-다이메틸알릴 알코올3-메틸크로틸 알코올다이메틸알릴 알코올프레놀프레닐 알코올ISOPENTENOL3-METHYL-2-BUTENE-1-OLFEMA 3647ISOPENTENYL ALCOHOLISOBUTENYLCARBINOL
55MY0HM445NSC-158709DTXCID507206CHEBI:16019RefChem:175877gamma,gamma-Dimethylallyl alcohol209-141-43,3-Dimethylallyl alcohol

데이터베이스 식별자

CAS
556-82-1
PubChem CID
11173
DTXSID
DTXSID2027206
ChEMBL
CHEMBL3184952
ChEBI
CHEBI:16019
UNII
55MY0HM445
EC Number
209-141-4
Nikkaji
J11.528B

물성

구조 계산 물성보충 중

XLogP
1
극성 표면적
20.2 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
1
회전 가능 결합 수
1
무거운 원자 수
6
형식 전하
0
복잡도
51

실험 및 물리화학적 성질

LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]
PolymersOther Classes -> Alcohols and Polyols, Other
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (3-Methyl-2-buten-1-ol) -> IFRA transparency List
LogP0.91
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density · 3건

0.85 g/cm³

Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.1

0.844-0.852

Flavoring AgentsEU Flavoring substances
Viscosity3.5 mm²/s at 25 °C
Solubility · 3건

Solubility in water, g/100ml at 20 °C: 17 (good)

Insoluble in water; soluble in fats

soluble (in ethanol)

Flash Point50 °C c.c.

안전 및 규제

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

GHS 분류

GHS Classification · 6건

Danger

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

P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P332+P317, P337+P317, P362+P364, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1853 reports by companies from 18 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H226: Flammable liquid and vapor [Warning Flammable liquids]

유해성 정보

Regulatory Information · 4건

Chemical: 2-Buten-1-ol, 3-methyl-

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

Status: Active Update: 23-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/1947

3-Methyl-2-buten-1-ol: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 2-Buten-1-ol, 3-methyl-: Human health tier I assessment
Fire HazardsFlammable. Above 50 °C explosive vapour/air mixtures may be formed.
Hazards Summary · 1건

A moderate skin irritant; [RTECS] A severe skin and eye irritant; [ICSC] Safe when used as a flavoring agent in food; [JECFA] Causes burns; Harmful by ingestion; [ECHA REACH Registrations] A skin and strong eye irritant; Toxic by ingestion; [Alfa Aesar MSDS]

UN ClassificationUN Hazard Class: 3; UN Pack Group: III
Chemical Dangers

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

UsesUsed as a flavoring agent; [FDA] Used as an intermediate for citral and in cosmetics; [OECD SIDS: IUCLID Data Set]
Use Classification · 6건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information2-Buten-1-ol, 3-methyl-: ACTIVE
응용 분야 · 3건

개요3-Methyl-2-buten-l-ol has a phenolic, metallic odor bearing a resemblance to iron gallate ink. May be synthesized from isoprene by hydration via prenyl acetate or by rearrangement of 3-methyll-buten-3-ol.

용도3-Methyl-2-buten-1-ol is used as a reagent for protection of carboxylic acids as their 3-methyl-2-buten-1-yl (Prenyl) esters. It is also used in perfumery.

일반 설명3-Methyl-2-buten-1-ol reacts with nitrosocarbonyl benzene to yield 5-hydroxy-isoxazolidines. It is commonly used as fragrance ingredient.

상·하류 제품 정보

상류 원료

이소부텐tert-부틸알코올Para-포름알데하이드

관련 반응

151건
반응 기록 만들기
HRID 47169 반응식
HRID 47169반응물로uspto-grants-2004_03
HRID 65315 반응식
HRID 65315반응물로uspto-grants-1986_09
HRID 98757 반응식
HRID 98757반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 127040 반응식
HRID 127040반응물로uspto-grants-1981_03
HRID 131950 반응식
HRID 131950반응물로uspto-grants-2008_06
HRID 171000 반응식
HRID 171000반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 236674 반응식
HRID 236674생성물로uspto-grants-1987_02
HRID 256963 반응식
HRID 256963반응물로uspto-grants-1993_11
1 / 19 페이지

화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
더보기
새 노트새 반응견적 요청하기
Boiling Point · 3건

138.00 to 174.00 °C. @ 760.00 mm Hg

140 °C

140 °C

물리화학적 성질

녹는점
43.52 °C · 43.52°C
끓는 점
140 °C · 140 °C(lit.)
밀도
0.848 g/mL · 0.848 g/mL at 25 °C(lit.)
증기압
1.4 mm · 1.4 mm Hg ( 20 °C)
굴절률
20 · n20/D 1.443(lit.)
FEMA
3647 · 3647 | 3-METHYL-2-BUTEN-1-OL
인화점
110 °F · 110 °F
저장 조건
2 · Sealed in dry,2-8°C
용해도
64 g/L · 64g/L
물리적 상태
액체
산도 계수 (pKa)
14.83 · 14.83±0.10(Predicted)
색상
투명하고 무색에서 아주 약간 노란색을 띤다.
냄새
100 %에서 · 100.00%에서. 프루티 그린 라벤더
냄새 유형
과일 같은
생물학적 소스
synthetic
폭발한계
2.7 · 2.7-16.3%(V)
수용성
170 g/L · 170g/L(20℃)
JECFA Number
1200 · 1200
BRN
1633479 · 1633479
화장품 원료 기능
향수
InChI
1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
InChIKey
ASUAYTHWZCLXAN-UHFFFAOYSA-N
SMILES
C\C(C)=C\CO
LogP
1.24 · 1.24
NIST
2 · 2-Buten-1-ol, 3-methyl-(556-82-1)
EPA
2 · 2-Buten-1-ol, 3-methyl- (556-82-1)

화학적 성질

3-Methyl-2-buten-1-ol has a phenolic, metallic odor bearing a resemblance to iron gallate ink

Decomposes on heating. This produces irritating fumes.
Physical DangersThe vapour is heavier than air.
Hazard Classes and Categories · 2건

Flam. Liq. 3 (100%)

Flammable liquids - Category 3

Explosive Limits and PotentialExplosive limits , vol% in air: 2.7-16.3

안전 및 보호

Fire FightingUse foam, carbon dioxide, dry powder, water in large amounts. In case of fire: keep drums, etc., cool by spraying with water.
First Aid Measures · 4건

Fresh air, rest. Seek medical attention if you feel unwell.

First rinse with plenty of water for at least 15 minutes, then remove contaminated clothes and rinse again. Refer for medical attention .

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

Rinse mouth. Give one or two glasses of water to drink. Refer for medical attention .

Safe StorageFireproof. Keep in a well-ventilated room. Well closed. Store in an area without drain or sewer access.
Spillage Disposal · 1건

Personal protection: protective gloves and safety goggles. Do NOT let this chemical enter the environment. Collect leaking liquid in sealable containers. Carefully collect remainder. Then store and dispose of according to local regulations. Cover the spilled material with non-combustible.

Eye PreventionWear face shield or eye protection in combination with breathing protection.
Fire PreventionNO open flames, NO sparks and NO smoking. Above 50 °C use a closed system, ventilation and explosion-proof electrical equipment.
Inhalation RiskNo indication can be given about the rate at which a harmful concentration of this substance in the air is reached on evaporation at 20 °C.
Skin PreventionProtective gloves. Protective clothing.
Exposure PreventionPREVENT GENERATION OF MISTS!
Ingestion PreventionDo not eat, drink, or smoke during work.
Inhalation PreventionUse ventilation, local exhaust or breathing protection.
Effects of Short Term ExposureThe substance is severely irritating to the skin and eyes.

독성 정보

Adverse EffectsDermatotoxin - Skin burns.
Exposure RoutesThe substance can be absorbed into the body by ingestion and by inhalation of its vapour.
Signs and Symptoms · 4건

Sore throat. Cough.

Redness. Pain.

Redness. Pain.

Sore throat.

ICSC Environmental DataThe substance is harmful to aquatic organisms.

안전 데이터

wgk
1
tsca
TSCA listed
rtecs
EM9472500
ridadr
UN 1987 3/PG 3
HS 번호
29052990
risk_code
10-22-36/37/38-38-21/22
hazard_code
Xn
safety_code
26-36-37-23-16
포장분류
III
위험 등급
3
기존화학 물질
KE-23623
Hazard Classifications
Acute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Flam. Liq. 3Skin Corr. 1BSTOT SE 3
스토리지 클래스
3 - Flammable liquids
3-메틸-1-뷰텐
이소프렌(2-메틸-1,3-부타디엔)

하류 제품

디메틸(3,3-)펜테온산메틸에스테르ethyl 3-(2,2-dichlorovinyl)-2,2-dimethyl-1-cyclopropanecarboxylate시플루트린메틸 3-(2,2-디클로로비닐)-2,2-디메틸사이클로프로판카복실레이트메틸(3-)-3-부텐-1-올이소아밀에테르3-(2,2-디클로로비닐)-2,2-다이메틸사이클로프로판카복실산Cyclopropanemethanol, 2,2-dimethyl-3-(2-methyl-1-propen-1-ylidene)-