シクロヘキサンカルボン酸
Cyclohexanecarboxylic acid
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基本情報
- CAS
50825-29-1- 標準SMILES
O=C(O)C1CCCCC1- InChIKey
NZNMSOFKMUBTKW-UHFFFAOYSA-N- 分子式
- C7H12O2
- 平均分子量
- 128.17 g/mol
- 単同位体質量
- 128.08372962
概要
Cyclohexanecarboxylic acid is a monocarboxylic acid that consists of cyclohexane substituted by a carboxy group. It is a conjugate acid of a cyclohexanecarboxylate.
名称と識別子
- 優先名称
- Cyclohexanecarboxylic acid
- IUPAC
- cyclohexanecarboxylic acid
- 現地名
- シクロヘキサンカルボン酸
- 英語名
- Cyclohexanecarboxylic acid
- 分子式
- C7H12O2
- 分子量
- 128.17
名称と別名
CYCLOHEXANECARBOXYLIC ACID98-89-5Hexahydrobenzoic acidCarboxycyclohexaneCyclohexanoic acidCyclohexylcarboxylic acidBenzoic acid, hexahydro-Cyclohexylmethanoic acidCyclohexylformic acidCyclohexancarbonsaeureFEMA No. 3531H9VKD9VL18
名称をさらに表示
シクロヘキサンカルボン酸シクロヘキサン-1-カルボン酸1β-シクロヘキサンカルボン酸1-シクロヘキサンカルボン酸シクロヘキサン酸ヘキサヒドロ安息香酸カルボキシシクロヘキサンシクロヘキサンカルボン酸, 98%CYCLOHEXANECARBOXYLATEFEMA 3531Cyelohexanecarboxylic acidAI301809AI3 01809AI3-01809AKOS BBS-00003723cyclohexanoicacid
NSC-452DTXSID8059180CHEBI:36096RefChem:919389DTXCID1049063202-711-3CyclohexanecarboxylicacidMFCD00001461
データベース識別子
- 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
物性
構造計算による物性補完中
- XLogP
- 1.9
- 極性表面積
- 37.3 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 1
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 103
実験および物理化学的性質
Chemical ClassesOther Classes -> Benzoic Acid Derivatives
SpringerMaterials PropertiesDensity
FragrancesFragrance Ingredient (Cyclohexanecarboxylic acid) -> IFRA transparency List
LogP
1.96
1.96
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]
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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.
危険有害性情報
Regulatory Information
Chemical: Cyclohexanecarboxylic acid
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
REACH registered substance: Cyclohexanecarboxylic acid (EC: 202-711-3)
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%)
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- GU8370000
- hs_code
- 29172090
- risk_code
- 37/38-41-36/37/38
- 化審法
- (3)-3310
- hazard_code
- Xi
- safety_code
- 26-36-37/39
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
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
応用分野
使用Cyclohexanecarboxylic acid can be used to determine complex binding constants of the three native cyclodextrins with seven cyclohexane derivatives.
一般的な説明Cyclohexanecarboxylic 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.
調製方法
純化方法Crystallise the acid from hot H2O (solubility is 0.2% w/w at 15o), it is soluble in organic solvents. Also distil it at as high a vacuum as possible and warm the condenser as it solidifies on cooling.The acid chloride M 146.6, has b 184o/atm, d2 5 1.096, the methyl ester has b 183o/atm, and the S-benzylisothiuronium salt has m 165-166o (from EtOH). [Beilstein 9 H 7, 9 I 5, 9 II 6, 9 III15, 9 IV 16.]
関連反応
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