1-フェニル-1-プロパノール

1-Phenyl-1-propanol

HCID 7147CAS 1335-12-2

部分構造検索類似構造を探す

基本情報

標準SMILES: CCC(O)c1ccccc1
InChIKey: DYUQAZSOFZSPHD-UHFFFAOYSA-N
分子式: C9H12O
平均分子量: 136.19 g/mol
単同位体質量: 136.088815

名称と識別子

優先名称: 1-Phenyl-1-propanol
IUPAC: 1-phenylpropan-1-ol
現地名: フェニルプロパン-1-オール
英語名: phenylpropanol
分子式: C9H12O
分子量: 136.19

名称と別名

1-Phenyl-1-propanol1-Phenylpropan-1-ol93-54-9PhenylpropanolPhenycholonFelicurLivonalEjibilFeparFelitropePhenicolPhenychol

名称をさらに表示

フェニルプロパン-1-オールphenyl-1-Propanol1-Propanol, phenyl-

BilergonCarbicolEpatoxfenGallenperlenPhenylcholCholedaUnicholalpha-Ethylbenzyl alcohol

データベース識別子

CAS: 1335-12-2、93-54-9、93842-54-7
PubChem CID: 7147
DTXSID: DTXSID2044474
ChEMBL: CHEMBL1397202
ChEBI: CHEBI:31995
UNII: 0F897O3O4M
EC Number: 202-256-0、215-621-4
Nikkaji: J4.678G

物性

構造計算による物性

XLogP: 1.9
極性表面積: 20.2 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 2
重原子数: 10
形式電荷: 0
複雑度: 84

実験および物理化学的性質

Density0.993-1.000

Solubility · 3 件

0.6 g/L @ 20 °C (exp)

insoluble in water; soluble in organic solvents, oils

miscible at room temperature (in ethanol)

Boiling Point · 2 件

103.00 °C. @ 14.00 mm Hg

219 °C

Refractive Index1.517-1.522

Physical Description · 2 件

Oily liquid with a mild ester-like odor; [Merck Index] Clear colorless liquid; [Sigma-Aldrich MSDS]

colourless oily liquid with a sweet floral balsamic odour

Kovats Retention Index1908

物理化学的性質

化粧品成分の機能: 香料香料溶媒
EPAの化学物質情報: 1 · 1-Propanol, phenyl- (1335-12-2)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (25.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (76.1%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P270, P280, P301+P317, P302+P352, P321, P330, P332+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 314 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory Information · 4 件

Chemical: Benzenemethanol, .alpha.-ethyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Status: Active Update: 19-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/11867

1-Phenyl-1-propanol: 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] May cause irritation; Toxic by ingestion; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (25.2%)；Skin Irrit. 2 (76.1%)

法規制情報

Regulatory Information · 4 件

Chemical: Benzenemethanol, .alpha.-ethyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Status: Active Update: 19-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/11867

1-Phenyl-1-propanol: Does not have an individual approval but may be used under an appropriate group standard

安全データ

tsca: TSCA listed

化学と産業

薬理情報

Cellular LocationsCytoplasm；Extracellular

用途と製造

UsesUsed as a heat transfer medium, in perfumery, and as a choleretic; [Merck Index] Used as a flavoring agent; [FDA]

Household ProductsInformation on 3 consumer products that contain Phenylpropanol in the following categories is provided:；• Inside the Home

Use Classification · 6 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index