シクロヘキサンカルボン酸

Cyclohexanecarboxylic acid

HCID 7413CAS 50825-29-1
部分構造検索類似構造を探す

基本情報

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:919389DTXCID1049063202-711-3Cyclohexane-1-carboxylateCyclohexadienecarboxylicacid

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

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

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
LogP1.96
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.029-1.037

物理化学的性質

融点
29 · 29-31 °C(lit.)
沸点
232 · 232-233 °C(lit.)
比重(密度)
1.033 g/mL · 1.033 g/mL at 25 °C(lit.)
屈折率
20 · n20/D 1.461(lit.)
FEMA
3531 · 3531 | CYCLOHEXANECARBOXYLIC ACID
闪点
230 °F · >230 °F

化学的性質

化学的特性Cyclohexanecarboxylic acid is a white crystalline solid that has a cheese-like odor.

化学性质シクロヘキサンカルボン酸は無色の固体として存在し水や有機溶剤に溶けやすい特性を持っていますこの化合物は弱い酸性を示しその酸性度はカルボン酸の一般的な性質と一致しています

安全と法規制

GHS分類

GHS Classification · 5 件

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 · 4 件

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%)

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

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 · 6 件

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 · 2 件

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 · 1 件

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.]

上流・下流製品情報

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
中节能万润股份有限公司0535-6101880 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

補足説明

定義ChEBI: 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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