化工社化工社化学情報印刷レポート · 研究参考用

HCID 17525作成日：2026年11月2日

酪酸ヘキシル

酪酸ヘキシル · ヘキシルブチレ-ト · HEXYL BUTANOATE · FEMA 2568 · Hexylbutyrat · HEXYL BUTYRATE · 1-hexylbutyrate · HEXYL-N-BUTYRATE

https://huagongshe.com/ja/chemical/17525

識別子と物理属性

CAS No.	2639-63-6
分子式	C10H20O2
平均分子量	172.26 g/mol
単同位体質量	172.14632988 g/mol
SMILES	CCCCCCOC(=O)CCC
InChIKey	XAPCMTMQBXLDBB-UHFFFAOYSA-N
PubChem CID	17525
ChEMBL	CHEMBL3182794
ChEBI	CHEBI:87559
EC No.	220-136-6
DTXSID	DTXSID8047559
現地名	酪酸ヘキシル

化学・物理的性質

XLogP	3.3
極性表面積	26.3
水素結合供与体数	0
水素結合受容体数	2
回転可能結合数	8
重原子数	12
形式電荷	0
複雑度	110
脂質	Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
Solvents	Solvents -> Esters (<C12)
SpringerMaterials Properties	Density
香料	Fragrance Ingredient (Hexyl butyrate) -> IFRA transparency List
食品添加物	FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
密度	0.858-0.8690.851 g/mL at 25 °C(lit.)
香味料	EU Flavoring substances
溶解度	(in ethanol)20.3mg/L at 20℃
沸点	204.00 to 206.00 °C. @ 760.00 mm Hg208 °C205 °C(lit.)
融点	-78 °C-78°C
屈折率	1.413-1.419n20/D 1.417(lit.)
Physical Description	LiquidColorless liquid[Sigma-Aldrich MSDS]colourless to pale yellow liquid with a fruity, apricot odour
蒸気圧	30Pa at 20℃
FEMA	2568 \| HEXYL BUTYRATE
引火点	178 °F
貯蔵条件	Store below +30°C.
色	Colorless to Almost colorless
臭い	ジプロピレングリコール中10.00%。緑の甘いフルーティーなリンゴのワックスのような石鹸のような
においのタイプ	緑
由来生物	synthetic
JECFA Number	153
ヘンリー定数	1.1×10-2 mol/(m3Pa) at 25℃, Dupeux et al. (2022)
主な用途	フレーバーそして香料
化粧品成分の機能	香料
InChI	1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3
InChIKey	XAPCMTMQBXLDBB-UHFFFAOYSA-N
SMILES	CCCCCCOC(=O)CCC
LogP（分配係数）	4.4 at 35℃
CAS データベース	2639-63-6(CAS DataBase Reference)
NISTの化学物質情報	Butanoic acid, hexyl ester(2639-63-6)
EPAの化学物質情報	Butanoic acid, hexyl ester (2639-63-6)

化学的特性

Hexyl Butyrate is a liquid with a powerful fruity odor. It has been identified in a number of fruits and berries and is an important constituent of fruit flavor compositions.

安全性と法規制

GHS 分類	This chemical does not meet GHS hazard criteria for 98.3% (1650 of 1679) of all reports.Not ClassifiedAggregated GHS information provided per 1679 reports by companies from 3 notifications to the ECHA C&L Inventory.
規制情報	Chemical: Butanoic acid, hexyl esterButanoic acid, hexyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, hexyl ester 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)REACH registered substance: Hexyl butyrate (EC: 220-136-6)Hexyl butyrate: Does not have an individual approval but may be used under an appropriate group standard
その他の安全情報	IMAP assessments - Butanoic acid, hexyl ester: Human health tier I assessment
有害性の概要	A mild skin irritant[RTECS] Safe when used as a flavoring agent in food[JECFA] May cause irritation[Sigma-Aldrich MSDS] See 2-Ethylhexyl acetate.
Hazard Classes and Categories	Not Classified
有害作用	Neurotoxin - Acute solvent syndrome
水環境危害等級（WGK）	2
TSCA 収載状態	TSCA listed
RTECS 番号	ET4203000
輸送番号（UN）	3272
毒性	LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
税関コード	2915 60 19
危険文句（R）	10
化審法	(2)-779
消防法	危-4-3-III
安全措置（S）	16
貯蔵分類	10 - Combustible liquids

用途

説明

Hexyl butyrate has a characteristic fruity (apricot) odor and a sweet taste suggestive of pineapple. May be synthesized from butyric acid and n-hexyl alcohol in the presence of HCL.

天然物の起源

Reported found in the essential oils of lavender and lavandin and in the oil from fruits of Heracleum giganteum. Also reported found in apple, apricot, banana, citrus peel oils, cranberry, guava, grapes, strawberry fruit and jam, thymus, Gruyere cheese, beer, cognac, rum, cider, tea, passion fruit, plum, plumcot, starfruit, mango, mountain papaya, Chinese quince peel and hog plum (Spondias mombins L.)

製法・合成法

製造方法

From butyric acid and n-hexyl alcohol in the presence of HCl

CAS No.

2639-63-6

分子式

C10H20O2

平均分子量

172.26 g/mol

単同位体質量

172.14632988 g/mol

SMILES

CCCCCCOC(=O)CCC

InChIKey

XAPCMTMQBXLDBB-UHFFFAOYSA-N

PubChem CID

17525

ChEMBL

CHEMBL3182794

ChEBI

CHEBI:87559

EC No.

220-136-6

DTXSID

DTXSID8047559

現地名

酪酸ヘキシル

化学・物理的性質

XLogP

3.3

極性表面積

26.3

水素結合供与体数

水素結合受容体数

回転可能結合数

重原子数

形式電荷

複雑度

110

脂質

Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]

Solvents

Solvents -> Esters (<C12)

SpringerMaterials Properties

Density

香料

Fragrance Ingredient (Hexyl butyrate) -> IFRA transparency List

食品添加物

FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

密度

0.858-0.8690.851 g/mL at 25 °C(lit.)

香味料

EU Flavoring substances

溶解度

(in ethanol)20.3mg/L at 20℃

沸点

204.00 to 206.00 °C. @ 760.00 mm Hg208 °C205 °C(lit.)

融点

-78 °C-78°C

屈折率

1.413-1.419n20/D 1.417(lit.)

Physical Description

LiquidColorless liquid[Sigma-Aldrich MSDS]colourless to pale yellow liquid with a fruity, apricot odour

蒸気圧

30Pa at 20℃

FEMA

2568 | HEXYL BUTYRATE

引火点

178 °F

貯蔵条件

Store below +30°C.

色

Colorless to Almost colorless

臭い

ジプロピレングリコール中10.00%。緑の甘いフルーティーなリンゴのワックスのような石鹸のような

においのタイプ

緑

由来生物

synthetic

JECFA Number

153

ヘンリー定数

1.1×10-2 mol/(m3Pa) at 25℃, Dupeux et al. (2022)

主な用途

フレーバーそして香料

化粧品成分の機能

香料

InChI

1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3

InChIKey

XAPCMTMQBXLDBB-UHFFFAOYSA-N

SMILES

CCCCCCOC(=O)CCC

LogP（分配係数）

4.4 at 35℃

CAS データベース

2639-63-6(CAS DataBase Reference)

NISTの化学物質情報

Butanoic acid, hexyl ester(2639-63-6)

EPAの化学物質情報

Butanoic acid, hexyl ester (2639-63-6)

化学的特性

Hexyl Butyrate is a liquid with a powerful fruity odor. It has been identified in a number of fruits and berries and is an important constituent of fruit flavor compositions.

安全性と法規制

GHS 分類

This chemical does not meet GHS hazard criteria for 98.3% (1650 of 1679) of all reports.Not ClassifiedAggregated GHS information provided per 1679 reports by companies from 3 notifications to the ECHA C&L Inventory.

規制情報

Chemical: Butanoic acid, hexyl esterButanoic acid, hexyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, hexyl ester 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)REACH registered substance: Hexyl butyrate (EC: 220-136-6)Hexyl butyrate: Does not have an individual approval but may be used under an appropriate group standard

その他の安全情報

IMAP assessments - Butanoic acid, hexyl ester: Human health tier I assessment

有害性の概要

A mild skin irritant[RTECS] Safe when used as a flavoring agent in food[JECFA] May cause irritation[Sigma-Aldrich MSDS] See 2-Ethylhexyl acetate.

Hazard Classes and Categories

Not Classified

有害作用

Neurotoxin - Acute solvent syndrome

水環境危害等級（WGK）

TSCA 収載状態

TSCA listed

RTECS 番号

ET4203000

輸送番号（UN）

3272

毒性

LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg

税関コード

2915 60 19

危険文句（R）

化審法

(2)-779

消防法

危-4-3-III

安全措置（S）

貯蔵分類

10 - Combustible liquids

用途

説明

Hexyl butyrate has a characteristic fruity (apricot) odor and a sweet taste suggestive of pineapple. May be synthesized from butyric acid and n-hexyl alcohol in the presence of HCL.