1,2-ヘキサンジオール

1,2-Hexanediol

HCID 94335CAS 6920-22-5
部分構造検索類似構造を探す

基本情報

標準SMILES
CCCCC(O)CO
InChIKey
FHKSXSQHXQEMOK-UHFFFAOYSA-N
分子式
C6H14O2
平均分子量
118.17 g/mol
単同位体質量
118.09937969

概要

See also: ANUBISMED (FDA NDC: 83021-750) (component of); Anubis Barcelona (FDA NDC: 83021-877) (component of) ... View More ...

名称と識別子

優先名称
1,2-Hexanediol
IUPAC
hexane-1,2-diol
現地名
1,2-ヘキサンジオール
英語名
1,2-Hexanediol
分子式
C6H14O2
分子量
118.17

名称と別名

1,2-Hexanediol6920-22-5DL-1,2-Hexanediol1,2-Dihydroxyhexane5,6-DihydroxyhexaneTR046Y3K1GDTXSID40863959RefChem:412076DTXCID80812527230-029-6hexane-1,2-dioldl-hexane-1,2-diol
名称をさらに表示
1,2-ヘキサンジオール1,2-ヘキシレングリコール(2R)-ヘキサン-1,2-ジオール(R)-1,2-ヘキサンジオール1-ブチル-1,2-エタンジオール[R,(+)]-1,2-ヘキサンジオールヘキサン-1,2-ジオール(2R)-1,2-ヘキサンジオールヘキサン-1α,2β-ジオール1-ブチルエタン-1,2-ジオール1,2-ヘキサンジオル1,2-ヘキサンジオ-ル1,2‐ヘキサンジオール1,2-ヘキサンジオール, 97%HDODL-1PRO172UNQ146
MFCD000107371,2-Hexylene GlycolUNII-TR046Y3K1G(+/-)-Hexane-1,2-diol; 1,2-Dihydroxyhexane; 1,2-Hexyleneglycol; 5,6-Dihydroxyhexane; DL-1,2-Hexanediol; KMO 61,2-hexyleneglycolEINECS 230-029-6AI3-13210(2R)-1,2-Hexanediol

データベース識別子

CAS
6920-22-5
PubChem CID
94335
DTXSID
DTXSID40863959
UNII
TR046Y3K1G
EC Number
230-029-6
Nikkaji
J101.042E

物性

構造計算による物性

XLogP
0.7
極性表面積
40.5 Ų
水素結合供与体数
2
水素結合受容体数
2
回転可能結合数
4
重原子数
8

実験および物理化学的性質

PolymersOther Classes -> Alcohols and Polyols, Other
CosmeticsCosmetic ingredients (1,2-Hexanediol) -> CIR (Cosmetic Ingredient Review)
FragrancesFragrance Ingredient (1,2-Hexanediol) -> IFRA transparency List
Physical Description · 2 件

Liquid

Light yellow liquid; [Sigma-Aldrich MSDS]

物理化学的性質

融点
45 °C · 45°C
比旋光度
20 · [α]D20 -0.3～+0.3゜ (neat)
沸点
223 · 223-224 °C (lit.)
比重(密度)
0.951 g/mL · 0.951 g/mL at 25 °C (lit.)
蒸気圧
0.576 Pa · 0.576Pa at 25℃
屈折率
20 · n20/D 1.442(lit.)

化学的性質

化学的特性clear colorless to light yellow liquid.

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 16.7% (78 of 466) of reports.

Warning

H315 (20.4%): 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 466 reports by companies from 9 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: 1,2-Hexanediol

1,2-Hexanediol is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,2-Hexanediol are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 28-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/11614

1,2-Hexanediol: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Hazards SummaryAn eye irritant; [ECHA REACH Registrations] A skin and strong eye irritant; [Sigma-Aldrich MSDS] See 2,5-Hexanediol and 1,6-Hexanediol.
EPA Safer ChemicalChemical: 1,2-Hexanediol
Hazard Classes and CategoriesSkin Irrit. 2 (20.4%)

毒性情報

Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org

安全データ

F
3
wgk
2
tsca
TSCA listed
hs_code
29053990
risk_code
36/37/38
化審法
(2)-240

化学と産業

用途と製造

Uses · 2 件

CIR ingredient: 1,2-Hexanediol

Used to formulate cosmetics, personal care products, pharmaceuticals, inks and toners, perfumes, and fragrances; [ECHA REACH Registrations]

U.S. Production2023: 100,000 - <250,000 lb
Consumer UsesOther
Industry UsesIntermediates
Household ProductsInformation on 19 consumer products that contain 1,2-Hexanediol in the following categories is provided:
Use Classification · 3 件

EPA Safer Chemical Functional Use Classes -> Solvents

Safer Chemical Classes -> Green circle - The chemical has been verified to be of low concern

Fragrance Ingredients

応用分野 · 3 件

用途有機合成用試薬。

説明1,2-Hexanediol is a linear aliphatic diol with a carbon chain length containing six carbons. It is a synthetic preservative and moisture-binding agent belonging to a class of agents known as higher molecular glycols. It is considered non-sensitizing. It is ideal for use as an emollient, humectant, and wetting agent in cosmetic and skin care products.

一般的な説明1,2-Hexanediol acts as cosurfactant, used for modifying the sodium dodecyl sulfate micelles. Solubility of 1,2-hexanediol in supercritical CO2 has been reported. It has a tendency of self-association to form micelle-like aggregates.

調製方法 · 2 件

製造方法1,2-Hexanediol was synthesized with an overall yield of approximately 45% using a multi-step process that involved a-bromination of caproic acid, followed by hydrolysis to a-hydroxycaproic acid, and concluded with reduction using lithium aluminum hydride. In an alternate method, the organic acid was oxidized with H2O2 to form a peroxy acid, which in turn epoxidized the olefin double bond and ultimately underwent hydrolysis to yield 1,2-hexanediol.SYNTHESIS OF SOME HEXANEDIOLS

純化方法Fractionally distil it, preferably in a vacuum. Alternatively, dissolve it in Et2O, dry with K2CO3 then Na2SO4, filter, evaporate and distil it in a vacuum. The bis-4-nitrobenzoyl derivative has m 101.5-102.5o. [Rudloff Can J Chem 36 486 1958, Beilstein 1 I 251, 1 III 2200, 1 IV 2554.]

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]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
浙江荣大化工有限公司571-88086013

補足説明

定義本品は、次の化学式で表される二価アルコールである。

関連反応

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