기본 정보
- 표준 SMILES
O=C(O)C1CCCCC1- InChIKey
NZNMSOFKMUBTKW-UHFFFAOYSA-N- 분자식
- C7H12O2
- 평균 분자량
- 128.17 g/mol
- 단동위원소 질량
- 128.08372962
개요
Cyclohexanecarboxylic acid is a monocarboxylic acid that consists of cyclohexane substituted by a carboxy group. It is a conjugate acid of a cyclohexanecarboxylate.
이름 및 식별자
- 우선 이름
- Cyclohexanecarboxylic acid
- IUPAC
- cyclohexanecarboxylic acid
- 현지명
- 사이클로헥산카본산
- 영어명
- Cyclohexanecarboxylic acid
- 분자식
- C7H12O2
- 분자량
- 128.17
이름 및 동의어
CYCLOHEXANECARBOXYLIC ACID98-89-5Hexahydrobenzoic acidCarboxycyclohexaneCyclohexanoic acidCyclohexylcarboxylic acidBenzoic acid, hexahydro-Cyclohexylmethanoic acidCyclohexylformic acidCyclohexancarbonsaeureFEMA No. 3531H9VKD9VL18
이름 더 보기
사이클로헥산카복실산사이클로헥산카본산CYCLOHEXANECARBOXYLATEFEMA 3531Cyelohexanecarboxylic acidAI301809AI3 01809AI3-01809AKOS BBS-00003723cyclohexanoicacid
NSC-452DTXSID8059180CHEBI:36096RefChem:919389DTXCID1049063202-711-3Cyclohexane-1-carboxylateCyclohexadienecarboxylicacid
데이터베이스 식별자
- CAS
50825-29-1、98-89-5- PubChem CID
- 7413
- DTXSID
DTXSID8059180- ChEBI
CHEBI:36096- UNII
- H9VKD9VL18
- EC Number
- 202-711-3
- Nikkaji
- J38.185C
물성
구조 계산 물성
- XLogP
- 1.9
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 103
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Benzoic Acid Derivatives
SpringerMaterials PropertiesDensity
FragrancesFragrance Ingredient (Cyclohexanecarboxylic acid) -> IFRA transparency List
LogP1.96
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.029-1.037
Flavoring AgentsEU Flavoring substances
Solubility
4.6 mg/mL at 25 °C
Slightly soluble in water; miscible in fat
Miscible at room temperature (in ethanol)
Boiling Point
232.00 to 233.00 °C. @ 760.00 mm Hg
232-233 °C
Melting Point31 - 32 °C
Vapor Pressure0.03 [mmHg]
Refractive Index1.516-1.520
물리화학적 성질
- 녹는점
- 29 · 29-31 °C(lit.)
- 끓는 점
- 232 · 232-233 °C(lit.)
- 밀도
- 1.033 g/mL · 1.033 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.461(lit.)
- FEMA
- 3531 · 3531 | CYCLOHEXANECARBOXYLIC ACID
- 인화점
- 230 °F · >230 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 2 O: · H2O: 15°C에서 100g에 용해되는 0.201g
- 산도 계수 (pKa)
- 4.9 · 4.9(at 25℃)
- 물리적 상태
- 결정질 고체
- Specific Gravity
- 1.033 · 1.033
- 색상
- 하얀색
- 냄새
- 과일향 산성 메탈릭 치즈 트로피컬
- 냄새 유형
- 과일 같은
- 수용성
- 0.201 g/100mL · 0.201g/100mL(15℃)
- Merck
- 14 · 14,2724
- JECFA Number
- 961 · 961
- BRN
- 970529 · 970529
- Dielectric constant
- 2.6 · 2.6(31℃)
- 화장품 원료 기능
- 향수
- InChI
- 1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)
- InChIKey
- NZNMSOFKMUBTKW-UHFFFAOYSA-N
- SMILES
- OC(=O)C1CCCCC1
- LogP
- 1.96 at · 1.96 at 25℃
- NIST
- Cyclohexanecarboxylic acid(98-89-5)
- EPA
- Cyclohexanecarboxylic acid (98-89-5)
화학적 성질
Cyclohexanecarboxylic acid is a white crystalline solid that has a cheese-like odor.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 34.2% (90 of 263) of reports.
Danger
H315 (65.4%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 263 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Cyclohexanecarboxylic acid
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 26-06-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/23156
Cyclohexanecarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] An irritant that may cause serious eye injury; [Sigma-Aldrich MSDS] See Benzoic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (65.4%)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- GU8370000
- HS 번호
- 29172090
- risk_code
- 37/38-41-36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- 기존화학 물질
- KE-09163
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
UsesUsed as a solubilizer for vulcanized rubber, a clarifier for mineral oil, and in insecticides; [Merck Index] Used as a flavoring agent; [FDA] Used as an intermediate; [ExPub: ECHA REACH Registrations]
Use Classification
Fragrance Ingredients
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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Cyclohexanecarboxylic acid: ACTIVE
Cyclohexanecarboxylic acid, lead salt (1:?): ACTIVE
응용 분야
용도Cyclohexanecarboxylic acid can be used to determine complex binding constants of the three native cyclodextrins with seven cyclohexane derivatives.
일반 설명Cyclohexanecarboxylic acid, the saturated analog of benzoic acid, is categorized under the family of volatile organic compounds (VOCs). It is typically used as a flavoring ingredient.
상·하류 제품 정보
상류 원료
하류 제품
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추가 설명
정의ChEBI: Cyclohexanecarboxylic acid is a monocarboxylic acid that consists of cyclohexane substituted by a carboxy group. It is a conjugate acid of a cyclohexanecarboxylate.
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