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

오르시놀

Orcinol

HCID 10436
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
504-15-4
표준 SMILES
Cc1cc(O)cc(O)c1
InChIKey
OIPPWFOQEKKFEE-UHFFFAOYSA-N
분자식
C7H8O2
평균 분자량
124.14 g/mol
단동위원소 질량
124.0524295

개요

Orcinol is a 5-alkylresorcinol in which the alkyl group is specified as methyl. It has a role as an Aspergillus metabolite. It is a 5-alkylresorcinol and a dihydroxytoluene.

이름 및 식별자

우선 이름
Orcinol
IUPAC
5-methylbenzene-1,3-diol
현지명
오르시놀
영어명
Orcinol
분자식
C7H8O2
분자량
124.14

이름 및 동의어

Orcinol3,5-Dihydroxytoluene504-15-45-METHYLRESORCINOL1,3-Dihydroxy-5-methylbenzeneOrcin5-Methyl-1,3-benzenediol1,3-Benzenediol, 5-methyl-3-Hydroxy-5-methylphenol3,5-Toluenediol534PMB3438DTXSID2060123
이름 더 보기
오르시놀Methylresorcinol5-Methyl-benzene-1,3-diolOrcilCrinoline
CHEBI:16536NSC-12441RefChem:168440DTXCID0040830207-984-25-methylbenzene-1,3-diol5-MethylresorcinResorcinol, 5-methyl-

데이터베이스 식별자

CAS
504-15-4
PubChem CID
10436
DTXSID
DTXSID2060123
ChEMBL
CHEMBL110059
ChEBI
CHEBI:16536
UNII
534PMB3438
EC Number
207-984-2
Nikkaji
J6.215D

물성

구조 계산 물성보충 중

XLogP
1.6
극성 표면적
40.5 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
2
회전 가능 결합 수
0
무거운 원자 수
9
형식 전하
0
복잡도
82.9

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Phenols
SpringerMaterials PropertiesBoiling point
Vapor Pressure0.0028 [mmHg]
Physical DescriptionSolid; [Sigma-Aldrich MSDS]

물리화학적 성질

녹는점
106 · 106-112 °C(lit.)
끓는 점
290 °C · 290 °C
밀도
1.29 · 1.2900
굴절률
1.4922 · 1.4922 (estimate)
인화점
159 °C · 159 °C
저장 조건
20 °C · Store at <= 20°C.
용해도
80 g/L · 80g/L
산도 계수 (pKa)
9.56 · 9.56±0.10(Predicted)
물리적 상태
결정질 분말 또는 결정
색상
분홍빛 회색에서 분홍빛 갈색까지
수용성
80 g/L · 80g/L
Merck
14 · 14,6864

안전 및 규제

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

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 66 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: 1,3-Benzenediol, 5-methyl-

Orcinol: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards Summary · 1건

Causes convulsions and coma in subcutaneous lethal-dose studies of guinea pigs and rats; [RTECS] A skin and strong eye irritant; Harmful by ingestion; Prolonged or repeated exposure may cause eye injury; [Sigma-Aldrich MSDS] See 2-Methyl-1,4-hydroquinone, 1,3-Benzenediol, 2-methyl-, Resorcinol, and Cresol, all isomers.

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
VH2100000
ridadr
2811
독성
LD50 orally in Rabbit: > 2000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
HS 번호
29072900

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 1건

Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant &amp; Hackh&apos;s Chemical Dictionary, 5th ed, p301, p499)

용도 및 제조

UsesFound in many lichen species; Used as a reagent for pentoses, lignin, beet sugar, saccharoses, arabinose, and diastase; [Merck Index]
General Manufacturing Information1,3-Benzenediol, 5-methyl-: ACTIVE
응용 분야 · 1건

용도Orcinol can be used to synthesize:Orcinol-containing azacryptands for use in optical amplifiers and light-emitting devices.Ternary co-crystal with 4,4′-bipyridine.Low-density carbon aerogels in the presence of formaldehyde.PEG-orcinol coumarins with potent tyrosinase inhibitory activity.

제조 방법 · 1건

Orcinol has been isolated from numerous lichen fungi (Robiquet, 1829) and can be synthesized by decarboxylation of orsellinic acid in Umbilicaria papulosa and Gliocladium roseum (Pettersson, 1965; Mosbach and Ehrensvard, 1966).Orcinol was first prepared by dehydroacetic acid, a conversion that involved ring-opening of the pyrone to a triketone. This early experiment helped establish the rich condensation chemistry of polyketides. It can be obtained by fusing extract of aloes with potash, followed by acidification.US3865884A: Preparation of orcinol

관련 반응

55건
반응 기록 만들기
HRID 59011 반응식
HRID 59011반응물로uspto-grants-2016_09
HRID 74408 반응식
HRID 74408반응물로uspto-grants-2014_09
HRID 105766 반응식
HRID 105766반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 138167 반응식
HRID 138167반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 180837 반응식
HRID 180837반응물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 181114 반응식
HRID 181114반응물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 285856 반응식
HRID 285856반응물로Training data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 325049 반응식
HRID 325049반응물로uspto-grants-2001_04
1 / 7 페이지

화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
더보기
새 노트새 반응견적 요청하기
BRN
1071903 · 1071903
안정성
흡습성
InChI
1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3
InChIKey
OIPPWFOQEKKFEE-UHFFFAOYSA-N
SMILES
Cc1cc(O)cc(O)c1
LogP
1.221 · 1.221 (est)
NIST
3 · 3,5-Dihydroxytoluene(504-15-4)
EPA
1 · 1,3-Benzenediol, 5-methyl- (504-15-4)

화학적 성질

pink-grey to pink-brown powder or crystals.

risk_code
22-36/37/38-41-37/38-20/21/22
hazard_code
Xn
safety_code
22-26-36-37/39
포장분류
III
기존화학 물질
KE-23458
Hazard Classifications
Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스
11 - Combustible Solids

상·하류 제품 정보

상류 원료

2,4-DIHYDROXY-6-METHYLBENZOIC ACID다이하이드로아세트 산

하류 제품

디메톡시톨루엔2-(2-Oxopropyl)-7-hydroxy-5-methyl-4H-1-benzopyran-4-one5-메틸피로갈롤24-디히드록시-6-메틸벤잘데히드2,6-DIHYDROXY-4-METHYLBENZALDEHYDE

추가 설명

정의ChEBI: Orcinol is a 5-alkylresorcinol in which the alkyl group is specified as methyl. It has a role as an Aspergillus metabolite. It is a 5-alkylresorcinol and a dihydroxytoluene.