기본 정보
- 표준 SMILES
COc1ccccc1C=O- InChIKey
PKZJLOCLABXVMC-UHFFFAOYSA-N- 분자식
- C8H8O2
- 평균 분자량
- 136.15 g/mol
- 단동위원소 질량
- 136.0524295
개요
2-Methoxybenzaldehyde is a carbonyl compound.
이름 및 식별자
- 우선 이름
- 2-Methoxybenzaldehyde
- IUPAC
- 2-methoxybenzaldehyde
- 현지명
- 2-메톡시벤즈알데히드
- 영어명
- o-Anisaldehyde
- 분자식
- C8H8O2
- 분자량
- 136.15
이름 및 동의어
2-METHOXYBENZALDEHYDEo-AnisaldehydeBenzaldehyde, 2-methoxy-o-Methoxybenzaldehyde2-methoxy-benzaldehydeFormylanisole, o-DTXSID1051690EINECS 205-171-7UNII-7CP821WF2WNSC 58960BRN 06063017CP821WF2W
이름 더 보기
2-메톡시벤즈알데하이드2-메톡시벤즈알데히드o-아니스알데히드ortho-anisaldehyde2-ANISALDEHYDEo-Anisaldehyde, 98% 100GRo-Anisaldehyde：2-MethoxybenzaldehydeNc 064O-formylanisole
o-methoxy benzaldehydeo-methoxy-benzaldehydeO-Anisaldehyde, 8CIAI3-01375NSC-58960O-ANISALDEHYDE [FHFI]METHOXYBENZALDEHYDE, O-DTXCID0030245
데이터베이스 식별자
- CAS
135-02-4- PubChem CID
- 8658
- DTXSID
DTXSID1051690- ChEMBL
CHEMBL396295- ChEBI
CHEBI:172139- UNII
- 7CP821WF2W
- EC Number
- 205-171-7
- Nikkaji
- J5.602B
물성
구조 계산 물성
- XLogP
- 1.7
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 112
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Benzaldehydes
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
FragrancesFragrance Ingredient (o-Methoxybenzaldehyde) -> IFRA transparency List
LogP1.72
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in water and propylene glycol
Soluble (in ethanol)
Boiling Point238.00 °C. @ 760.00 mm Hg
Melting Point39 °C
Vapor Pressure0.12 [mmHg]
Physical Description
Light yellow solidified mass or fragments; mp = 34-40 deg C; [Sigma-Aldrich MSDS]
Solid
Light yellow solid; Sweet powdery hawthorn, vanilla and almond aroma
Ionization Efficiency
Positive
1.18
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
물리화학적 성질
- 녹는점
- 34 · 34-40 °C(lit.)
- 끓는 점
- 238 °C · 238 °C(lit.)
- 밀도
- 1.127 g/mL · 1.127 g/mL at 25 °C(lit.)
- 굴절률
- 1.5608 · 1.5608
- FEMA
- 4077 · 4077 | O-ANISALDEHYDE
- 인화점
- 244 °F · 244 °F
- 저장 조건
- 2 · 2-8°C
- 용해도
- 용해도 물에 약간 용해됨; 에탄올에 용해됨
- 물리적 상태
- 저융점 결정질 덩어리
- 색상
- 밝은 노란색에서 옅은 갈색까지
- Specific Gravity
- 1.127 · 1.127
- 냄새
- 10 % · 프로필렌 글리콜 중 10.00%. 달콤한 파우더리 산사나무 구아이아콜 바닐라 아세토페논 아몬드
- 냄새 유형
- 회향풀
- 생물학적 소스
- synthetic
- 수용성
- 불용성
- JECFA Number
- 2062 · 2062
- BRN
- 606301 · 606301
- Henry's Law Constant
- 1 · 1.0×101 mol/(m3Pa) at 25℃, Ji et al. (2008)
- 주요 응용
- 배터리, 염색약, 조류 퇴치제, 화장품, 항균제, 해열제
- 화장품 원료 기능
- 향수
- InChI
- 1S/C8H8O2/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3
- InChIKey
- PKZJLOCLABXVMC-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1ccccc1OC
- LogP
- 1.72 · 1.72
- NIST
- 2 · Benzaldehyde, 2-methoxy-(135-02-4)
- EPA
- 2 · Benzaldehyde, 2-methoxy- (135-02-4)
화학적 성질
light yellow to pale brown
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 0.2% (3 of 1457) of reports.
Warning
H315 (99.8%): 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 1457 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzaldehyde, 2-methoxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Methoxybenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzaldehyde, 2-methoxy-: Human health tier I assessment
Hazards SummaryCauses lacrimation, somnolence, and changes in salivary glands in oral lethal-dose studies of mice; [RTECS] An irritant; [Sigma-Aldrich MSDS] See Benzaldehyde.
Hazard Classes and CategoriesSkin Irrit. 2 (99.8%)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- BZ2610000
- 독성
- LD50 orally in Rabbit: 2500 mg/kg LD50 dermal Rabbit > 5000 mg/kg
- HS 번호
- 29124900
- risk_code
- 36/37/38-36/38
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- 기존화학 물질
- KE-23208
- F 고인화성물질
- 9-23
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
UsesUsed as flavoring agent or adjuvant; [FDA]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationBenzaldehyde, 2-methoxy-: ACTIVE
응용 분야
개요o-Methoxybenzaldehyde has a faint, sweet, floral odor. It blends well with cassia. It has a spice-like flavor, quite bitter above 30 - 40 ppm. May be prepared from salicylaldehyde and dimethyl sulfate in weak alkaline solution.
출처Reported found in Cassia oil, cinnamon bark, and Cinnamon bark oil (Cinnamomum zeylanicum Blume), Sri Lanka (0.09–0.15%)
용도Intermediate.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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