Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용

HCID 14237생성일: 2026년 10월 27일

4,4-디메틸펜탄산

4,4-디메틸펜탄산 · 4,4-Dimethylvaleric acid · 4,4-DIMETHYLPENTANOIC ACID · Pentanoic acid, 4,4-dimethyl- · 4,4-dimethylpentanoic acid(SALTDATA: FREE)

https://huagongshe.com/ko/chemical/14237

식별자 및 물리적 특성

CAS No.	1118-47-4
분자식	C7H14O2
평균 분자량	130.18 g/mol
단동위원소 질량	130.09937969 g/mol
SMILES	CC(C)(C)CCC(=O)O
InChIKey	HMMSZUQCCUWXRA-UHFFFAOYSA-N
PubChem CID	14237
ChEMBL	CHEMBL4873436
ChEBI	CHEBI:180005
EC No.	827-415-7
DTXSID	DTXSID30880579
현지명	4,4-디메틸펜탄산

화학 및 물리적 성질

XLogP	1.8
극성 표면적	37.3
수소 결합 공여자 수	1
수소 결합 수용자 수	2
회전 가능 결합 수	3
무거운 원자 수	9
형식 전하	0
복잡도	100
녹는점	81.5-82 °C
끓는 점	210.1°C (estimate)
밀도	0.9221 (rough estimate)
굴절률	1.4078 (estimate)
저장 조건	Store at room temperature
pKa(산도 계수)	pK1:4.79 (18°C)
물리적 상태	액체
색상	Clear, colourless
InChI	InChI=1S/C7H14O2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3,(H,8,9)
InChIKey	HMMSZUQCCUWXRA-UHFFFAOYSA-N
SMILES	C(O)(=O)CCC(C)(C)C
EPA	4,4-Dimethylpentanoic acid (1118-47-4)

안전 및 규제

GHS 분류	DangerH315 (60%): Causes skin irritation [Warning Skin corrosion/irritation]H318 (40%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H319 (60%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (60%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 5 reports by companies from 4 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.
Hazard Classes and Categories	Skin Irrit. 2 (60%)Eye Dam. 1 (40%)Eye Irrit. 2 (60%)STOT SE 3 (60%)
TSCA 등재 상태	TSCA listed
관세 코드	2915907098
위험 문구(R)	36
위험 표시	Xi
안전 문구(S)	26
위험 등급	IRRITANT
기존화학 물질	KE-11737

CAS No.

1118-47-4

분자식

C7H14O2

평균 분자량

130.18 g/mol

단동위원소 질량

130.09937969 g/mol

SMILES

CC(C)(C)CCC(=O)O

InChIKey

HMMSZUQCCUWXRA-UHFFFAOYSA-N

PubChem CID

14237

ChEMBL

CHEMBL4873436

ChEBI

CHEBI:180005

EC No.

827-415-7

DTXSID

DTXSID30880579

현지명

4,4-디메틸펜탄산

화학 및 물리적 성질

XLogP

1.8

극성 표면적

37.3

수소 결합 공여자 수

수소 결합 수용자 수

회전 가능 결합 수

무거운 원자 수

형식 전하

복잡도

100

녹는점

81.5-82 °C

끓는 점

210.1°C (estimate)

밀도

0.9221 (rough estimate)

굴절률

1.4078 (estimate)

저장 조건

Store at room temperature

pKa(산도 계수)

pK1:4.79 (18°C)

물리적 상태

액체

색상

Clear, colourless

InChI

InChI=1S/C7H14O2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3,(H,8,9)

InChIKey

HMMSZUQCCUWXRA-UHFFFAOYSA-N

SMILES

C(O)(=O)CCC(C)(C)C

EPA

4,4-Dimethylpentanoic acid (1118-47-4)

안전 및 규제

GHS 분류

DangerH315 (60%): Causes skin irritation [Warning Skin corrosion/irritation]H318 (40%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H319 (60%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (60%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 5 reports by companies from 4 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.

Hazard Classes and Categories

Skin Irrit. 2 (60%)Eye Dam. 1 (40%)Eye Irrit. 2 (60%)STOT SE 3 (60%)

TSCA 등재 상태

TSCA listed

관세 코드

2915907098

위험 문구(R)

위험 표시

안전 문구(S)

위험 등급

IRRITANT

기존화학 물질

KE-11737