기본 정보
- 표준 SMILES
COc1cc(C)cc(O)c1- InChIKey
NOTCZLKDULMKBR-UHFFFAOYSA-N- 분자식
- C8H10O2
- 평균 분자량
- 138.16 g/mol
- 단동위원소 질량
- 138.06807956
개요
3-Methoxy-5-methylphenol is a member of phenols and a member of methoxybenzenes.
이름 및 식별자
- 우선 이름
- 3-Methoxy-5-Methylphenol
- IUPAC
- 3-methoxy-5-methylphenol
- 영어명
- 3-METHOXY-5-METHYLPHENOL
- 분자식
- C8H10O2
- 분자량
- 138.16
이름 및 동의어
3-Methoxy-5-methylphenol3-Hydroxy-5-methoxytolueneOrcinol monomethyl etherPhenol, 3-methoxy-5-methyl-O-MethylorcinolOrsin Monomethyl EtherDTXSID1047443UNII-UYA9W3L847UYA9W3L8473-methyl-5-methoxyphenolEINECS 221-716-13-methoxy-5-hydroxytoluene
이름 더 보기
ORCINYL TERoakmoss phenol0-methylorcinol5-METHOXY-M-CRESOLMethoxymethylphenolTIMTEC-BB SBB0086183-methoxy-5-methyl-pheno
M-CRESOL, 5-METHOXY-DTXCID9027443NOTCZLKDULMKBR-UHFFFAOYSA-RefChem:94605221-716-1InChI=1/C8H10O2/c1-6-3-7(9)5-8(4-6)10-2/h3-5,9H,1-2H3NOTCZLKDULMKBR-UHFFFAOYSA-N3209-13-0
데이터베이스 식별자
- CAS
3209-13-0- PubChem CID
- 76674
- DTXSID
DTXSID1047443- ChEMBL
CHEMBL3187650- ChEBI
CHEBI:167432- UNII
- UYA9W3L847
- EC Number
- 221-716-1
- Nikkaji
- J208.735I
물성
구조 계산 물성
- XLogP
- 1.9
- 극성 표면적
- 29.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 103
실험 및 물리화학적 성질
FragrancesFragrance Ingredient (3-Methoxy-5-cresol) -> IFRA transparency List
Collision Cross Section130.1 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID1047443]
물리화학적 성질
- 녹는점
- 59 · 59-63 °C (lit.)
- 끓는 점
- 259 °C · 259 °C(Press: 755 Torr)
- 밀도
- 1.1106 g/cm3 · 1.1106 g/cm3(Temp: 15 °C)
- 저장 조건
- RT, stored under nitrogen
- 용해도
- Very slightly soluble in water, soluble in alcohol and oils
- 산도 계수 (pKa)
- 9.7 · 9.70±0.10(Predicted)
- 물리적 상태
- powder to crystal
- 색상
- 흰색에서 거의 흰색
- Specific Gravity
- 1.11 · 1.11
- 냄새
- 10 % · 디프로필렌 글리콜 중 10.00%. 오크모스 과일 요오드 우디 건초
- 냄새 유형
- 이끼 낀
- 화장품 원료 기능
- 향수
- InChI
- InChI=1S/C8H10O2/c1-6-3-7(9)5-8(4-6)10-2/h3-5,9H,1-2H3
- InChIKey
- NOTCZLKDULMKBR-UHFFFAOYSA-N
- SMILES
- C1(O)=CC(C)=CC(OC)=C1
- LogP
- 2.385 · 2.385 (est)
- EPA
- 3 · Phenol, 3-methoxy-5-methyl- (3209-13-0)
화학적 성질
Crystalline powder
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (96.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1452 reports by companies from 7 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Phenol, 3-methoxy-5-methyl-
Phenol, 3-methoxy-5-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Phenol, 3-methoxy-5-methyl-: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (96.9%)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- HS 번호
- 29095090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36/37/39-37/39-37
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
Use ClassificationFragrance Ingredients
General Manufacturing InformationPhenol, 3-methoxy-5-methyl-: ACTIVE
응용 분야
용도3-Methoxy-5-methylphenol (cas# 3209-13-0) is a compound useful in organic synthesis.
상·하류 제품 정보
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