기본 정보
- CAS
606-45-1- 표준 SMILES
COC(=O)c1ccccc1OC- InChIKey
PFYHAAAQPNMZHO-UHFFFAOYSA-N- 분자식
- C9H10O3
- 평균 분자량
- 166.17 g/mol
- 단동위원소 질량
- 166.06299418
개요
Methyl 2-methoxybenzoate is a methoxybenzoic acid.
이름 및 식별자
- 우선 이름
- Methyl 2-Methoxybenzoate
- IUPAC
- methyl 2-methoxybenzoate
- 영어명
- Methyl 2-methoxybenzoate
- 분자식
- C9H10O3
- 분자량
- 166.17
이름 및 동의어
Methyl 2-methoxybenzoate606-45-1Methyl o-anisateDimethyl salicylateMethyl o-methoxybenzoateBENZOIC ACID, 2-METHOXY-, METHYL ESTERMethoxy methylbenzoate, o-FEMA No. 2717UNII-SB18J2MCQLmethyl ortho-anisateEINECS 210-118-6DTXSID5047087
이름 더 보기
FEMA 2717METHYL 2-ANISATEdimethylsalicylateRARECHEM AL BF 0022Methyl 2-methoxybenzMethyl o-Anisate >o-methoxymethylbenzoate
SB18J2MCQLBRN 2207356AI3-00680O-Methoxy methylbenzoateMethyl o-methoxy benzoateDimethyl derivative of Salicylic acidMethyl ester of o-Methoxybenzoic acidNSC-406256
데이터베이스 식별자
- CAS
606-45-1- PubChem CID
- 61151
- DTXSID
DTXSID5047087- ChEMBL
CHEMBL2252121- ChEBI
CHEBI:173749- UNII
- SB18J2MCQL
- EC Number
- 210-118-6
- Nikkaji
- J47.046E
물성
구조 계산 물성
- XLogP
- 2
- 극성 표면적
- 35.5 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 156
실험 및 물리화학적 성질
SpringerMaterials PropertiesAngular frequency
FragrancesFragrance Ingredient (Methyl o-methoxybenzoate) -> IFRA transparency List
LogP2.04
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.144-1.160
Flavoring AgentsEU Flavoring substances
Solubility
very slightly soluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
254.00 to 255.00 °C. @ 760.00 mm Hg
246 °C
Melting Point48.00 to 49.00 °C. @ 760.00 mm Hg
Refractive Index1.529-1.537
Physical Descriptioncolourless or pale yellow liquid with a warm, herbaceous, floral, spicy odour
물리화학적 성질
- 끓는 점
- 248 °C · 248 °C (lit.)
- 밀도
- 1.157 g/mL · 1.157 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.534(lit.)
- FEMA
- 2717 · 2717 | METHYL O-METHOXYBENZOATE
- 인화점
- 230 °F · >230 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 물리적 상태
- 투명한 액체
- 색상
- 무색 내지 거의 무색
- Specific Gravity
- 1.16 · 1.16
- 냄새
- 100 %에서 · 100.00%에서. 허브 꽃 히아신스 카낭가 과일향 블랙커런트
- 냄새 유형
- 약초
- 생물학적 소스
- synthetic
- JECFA Number
- 880 · 880
- BRN
- 2207356 · 2207356
- Dielectric constant
- 7.8 · 7.8(21℃)
- 주요 응용
- 향료 및 향
- 화장품 원료 기능
- 향수
- InChI
- 1S/C9H10O3/c1-11-8-6-4-3-5-7(8)9(10)12-2/h3-6H,1-2H3
- InChIKey
- PFYHAAAQPNMZHO-UHFFFAOYSA-N
- SMILES
- COC(=O)c1ccccc1OC
- LogP
- 2.04 · 2.04
- NIST
- 2 · Benzoic acid, 2-methoxy-, methyl ester(606-45-1)
- EPA
- 2 · Benzoic acid, 2-methoxy-, methyl ester (606-45-1)
화학적 성질
clear colorless to slightly yellow liquid
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 85.2% (236 of 277) of all reports.
Warning
H315 (14.8%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 277 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzoic acid, 2-methoxy-, methyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Methyl o-anisate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzoic acid, 2-methoxy-, methyl ester: Human health tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (14.8%)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DH3549000
- HS 번호
- 29189090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
Household ProductsInformation on 1 consumer products that contain Methyl O-Anisate in the following categories is provided:
Use Classification
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
General Manufacturing InformationBenzoic acid, 2-methoxy-, methyl ester: ACTIVE
응용 분야
개요METHYL ο-METHOXYBENZOATE has a herbaceous, anise-like odor with a sweet taste reminiscent of melon. May be prepared by esterification of anisic acid with methanol; or from sodium anisate and dimethylsulfate in the presence of methanol.
출처Reported found in a grape and mushroom variety, Trametes graveolens, Vitis labrusca L. and black tea.
용도Methyl 2-methoxybenzoate has been used in the synthesis of (+/)-vibralactone.
일반 설명FeCl2 catalyzed cross-coupling reaction between methyl 2-methoxybenzoate and diphenylmethane under various reaction conditions has been investigated.
제조 방법
By esterification of anisic acid with methanol, or from sodium anisate and dimethylsulfate in the presence of methanol
상·하류 제품 정보
하류 제품
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